Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=0),
 'dropout': 0.15000000000000002,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1500,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 0,
 'grad_clip': None,
 'hidden_size': 1500,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.226866
Epoch 1
Validation prc-auc = 0.336038
Epoch 2
Validation prc-auc = 0.396536
Epoch 3
Validation prc-auc = 0.383547
Epoch 4
Loss = 5.7217e-01, PNorm = 22.4158, GNorm = 2.3457, lr_0 = 6.5000e-04
Validation prc-auc = 0.383076
Epoch 5
Validation prc-auc = 0.383637
Epoch 6
Validation prc-auc = 0.380059
Epoch 7
Validation prc-auc = 0.366742
Epoch 8
Validation prc-auc = 0.331738
Epoch 9
Loss = 4.4055e-01, PNorm = 22.5033, GNorm = 2.2622, lr_0 = 9.9743e-04
Validation prc-auc = 0.294395
Epoch 10
Validation prc-auc = 0.286668
Epoch 11
Validation prc-auc = 0.290152
Epoch 12
Validation prc-auc = 0.292651
Epoch 13
Validation prc-auc = 0.347419
Epoch 14
Loss = 2.9242e-01, PNorm = 22.6241, GNorm = 2.3891, lr_0 = 9.8890e-04
Validation prc-auc = 0.361351
Epoch 15
Validation prc-auc = 0.356353
Epoch 16
Validation prc-auc = 0.322303
Epoch 17
Validation prc-auc = 0.345870
Epoch 18
Validation prc-auc = 0.364111
Epoch 19
Loss = 2.0435e-01, PNorm = 22.7407, GNorm = 1.8121, lr_0 = 9.8045e-04
Validation prc-auc = 0.395794
Epoch 20
Validation prc-auc = 0.424407
Epoch 21
Validation prc-auc = 0.432151
Epoch 22
Validation prc-auc = 0.423013
Epoch 23
Validation prc-auc = 0.417329
Epoch 24
Loss = 2.0558e-01, PNorm = 22.8512, GNorm = 2.0041, lr_0 = 9.7207e-04
Validation prc-auc = 0.395088
Epoch 25
Validation prc-auc = 0.382570
Epoch 26
Validation prc-auc = 0.381506
Epoch 27
Validation prc-auc = 0.387859
Epoch 28
Validation prc-auc = 0.402362
Epoch 29
Loss = 1.7421e-01, PNorm = 22.9547, GNorm = 1.8674, lr_0 = 9.6376e-04
Validation prc-auc = 0.404572
Epoch 30
Validation prc-auc = 0.376816
Epoch 31
Validation prc-auc = 0.400696
Epoch 32
Validation prc-auc = 0.413911
Epoch 33
Validation prc-auc = 0.421598
Epoch 34
Loss = 1.7011e-01, PNorm = 23.0655, GNorm = 1.6918, lr_0 = 9.5552e-04
Validation prc-auc = 0.423570
Epoch 35
Validation prc-auc = 0.410501
Epoch 36
Validation prc-auc = 0.381901
Epoch 37
Validation prc-auc = 0.378128
Epoch 38
Validation prc-auc = 0.375044
Epoch 39
Loss = 2.0640e-01, PNorm = 23.1678, GNorm = 1.8381, lr_0 = 9.4735e-04
Validation prc-auc = 0.372908
Epoch 40
Validation prc-auc = 0.368426
Epoch 41
Validation prc-auc = 0.376293
Epoch 42
Validation prc-auc = 0.400995
Epoch 43
Validation prc-auc = 0.389352
Epoch 44
Loss = 1.2728e-01, PNorm = 23.2729, GNorm = 1.8475, lr_0 = 9.3925e-04
Validation prc-auc = 0.368240
Epoch 45
Validation prc-auc = 0.371446
Epoch 46
Validation prc-auc = 0.408634
Epoch 47
Validation prc-auc = 0.418668
Epoch 48
Validation prc-auc = 0.436283
Epoch 49
Loss = 1.2828e-01, PNorm = 23.3683, GNorm = 0.9180, lr_0 = 9.3122e-04
Validation prc-auc = 0.448364
Epoch 50
Validation prc-auc = 0.422721
Epoch 51
Validation prc-auc = 0.406488
Epoch 52
Validation prc-auc = 0.401493
Epoch 53
Validation prc-auc = 0.386617
Epoch 54
Loss = 8.9057e-02, PNorm = 23.4558, GNorm = 0.5030, lr_0 = 9.2326e-04
Validation prc-auc = 0.363340
Epoch 55
Validation prc-auc = 0.365527
Epoch 56
Validation prc-auc = 0.362244
Epoch 57
Validation prc-auc = 0.375802
Epoch 58
Validation prc-auc = 0.403283
Epoch 59
Loss = 7.7750e-02, PNorm = 23.5522, GNorm = 0.6748, lr_0 = 9.1537e-04
Validation prc-auc = 0.437379
Epoch 60
Validation prc-auc = 0.452741
Epoch 61
Validation prc-auc = 0.472718
Epoch 62
Validation prc-auc = 0.485341
Epoch 63
Validation prc-auc = 0.463176
Epoch 64
Loss = 1.3578e-01, PNorm = 23.6553, GNorm = 3.3240, lr_0 = 9.0754e-04
Validation prc-auc = 0.444328
Epoch 65
Validation prc-auc = 0.441145
Epoch 66
Validation prc-auc = 0.385014
Epoch 67
Validation prc-auc = 0.369509
Epoch 68
Validation prc-auc = 0.339669
Epoch 69
Loss = 1.0887e-01, PNorm = 23.7656, GNorm = 1.2088, lr_0 = 8.9978e-04
Validation prc-auc = 0.332245
Epoch 70
Validation prc-auc = 0.321220
Epoch 71
Validation prc-auc = 0.340817
Epoch 72
Validation prc-auc = 0.355759
Epoch 73
Validation prc-auc = 0.373944
Epoch 74
Loss = 1.1709e-01, PNorm = 23.8630, GNorm = 1.5250, lr_0 = 8.9209e-04
Validation prc-auc = 0.381137
Epoch 75
Validation prc-auc = 0.377896
Epoch 76
Validation prc-auc = 0.383416
Epoch 77
Validation prc-auc = 0.388729
Epoch 78
Validation prc-auc = 0.388477
Epoch 79
Loss = 9.2204e-02, PNorm = 23.9569, GNorm = 1.1270, lr_0 = 8.8447e-04
Validation prc-auc = 0.400724
Epoch 80
Validation prc-auc = 0.412991
Epoch 81
Validation prc-auc = 0.425979
Epoch 82
Validation prc-auc = 0.420309
Epoch 83
Validation prc-auc = 0.417241
Epoch 84
Loss = 9.5297e-02, PNorm = 24.0403, GNorm = 0.5541, lr_0 = 8.7691e-04
Validation prc-auc = 0.401021
Epoch 85
Validation prc-auc = 0.410979
Epoch 86
Validation prc-auc = 0.396306
Epoch 87
Validation prc-auc = 0.358914
Epoch 88
Validation prc-auc = 0.378928
Epoch 89
Loss = 6.3036e-02, PNorm = 24.1201, GNorm = 0.5584, lr_0 = 8.6941e-04
Validation prc-auc = 0.383894
Epoch 90
Validation prc-auc = 0.388186
Epoch 91
Validation prc-auc = 0.395810
Epoch 92
Validation prc-auc = 0.397064
Epoch 93
Validation prc-auc = 0.367798
Epoch 94
Loss = 9.4630e-02, PNorm = 24.1993, GNorm = 1.3100, lr_0 = 8.6198e-04
Validation prc-auc = 0.363803
Epoch 95
Validation prc-auc = 0.390137
Epoch 96
Validation prc-auc = 0.397272
Epoch 97
Validation prc-auc = 0.407553
Epoch 98
Validation prc-auc = 0.414961
Epoch 99
Loss = 1.3845e-01, PNorm = 24.3007, GNorm = 0.3482, lr_0 = 8.5461e-04
Validation prc-auc = 0.437841
Epoch 100
Validation prc-auc = 0.447825
Epoch 101
Validation prc-auc = 0.435535
Epoch 102
Validation prc-auc = 0.410343
Epoch 103
Validation prc-auc = 0.414128
Epoch 104
Loss = 7.1538e-02, PNorm = 24.3959, GNorm = 1.0608, lr_0 = 8.4730e-04
Validation prc-auc = 0.395435
Epoch 105
Validation prc-auc = 0.387495
Epoch 106
Validation prc-auc = 0.384483
Epoch 107
Validation prc-auc = 0.383087
Epoch 108
Validation prc-auc = 0.402438
Epoch 109
Loss = 9.9290e-02, PNorm = 24.4823, GNorm = 1.2609, lr_0 = 8.4006e-04
Validation prc-auc = 0.409371
Epoch 110
Validation prc-auc = 0.432736
Epoch 111
Validation prc-auc = 0.431256
Epoch 112
Validation prc-auc = 0.426197
Epoch 113
Validation prc-auc = 0.419699
Epoch 114
Loss = 3.6850e-02, PNorm = 24.5666, GNorm = 0.2540, lr_0 = 8.3288e-04
Validation prc-auc = 0.414647
Epoch 115
Validation prc-auc = 0.410525
Epoch 116
Validation prc-auc = 0.413040
Epoch 117
Validation prc-auc = 0.417980
Epoch 118
Validation prc-auc = 0.417731
Epoch 119
Loss = 7.4942e-02, PNorm = 24.6404, GNorm = 1.2550, lr_0 = 8.2576e-04
Validation prc-auc = 0.408528
Epoch 120
Validation prc-auc = 0.398346
Epoch 121
Validation prc-auc = 0.392306
Epoch 122
Validation prc-auc = 0.380430
Epoch 123
Validation prc-auc = 0.370895
Epoch 124
Loss = 6.8836e-02, PNorm = 24.7114, GNorm = 0.5480, lr_0 = 8.1870e-04
Validation prc-auc = 0.400854
Epoch 125
Validation prc-auc = 0.415506
Epoch 126
Validation prc-auc = 0.429685
Epoch 127
Validation prc-auc = 0.438899
Epoch 128
Validation prc-auc = 0.452963
Epoch 129
Loss = 2.4328e-02, PNorm = 24.7973, GNorm = 0.2479, lr_0 = 8.1170e-04
Validation prc-auc = 0.440234
Epoch 130
Validation prc-auc = 0.438421
Epoch 131
Validation prc-auc = 0.424122
Epoch 132
Validation prc-auc = 0.418263
Epoch 133
Validation prc-auc = 0.440191
Epoch 134
Loss = 4.1118e-02, PNorm = 24.8761, GNorm = 0.5002, lr_0 = 8.0476e-04
Validation prc-auc = 0.437391
Epoch 135
Validation prc-auc = 0.424675
Epoch 136
Validation prc-auc = 0.397148
Epoch 137
Validation prc-auc = 0.392230
Epoch 138
Validation prc-auc = 0.385632
Epoch 139
Loss = 2.6536e-02, PNorm = 24.9445, GNorm = 0.3537, lr_0 = 7.9788e-04
Validation prc-auc = 0.384250
Epoch 140
Validation prc-auc = 0.374998
Epoch 141
Validation prc-auc = 0.373235
Epoch 142
Validation prc-auc = 0.365888
Epoch 143
Validation prc-auc = 0.357830
Epoch 144
Loss = 2.3089e-02, PNorm = 25.0101, GNorm = 0.3382, lr_0 = 7.9106e-04
Validation prc-auc = 0.350641
Epoch 145
Validation prc-auc = 0.353465
Epoch 146
Validation prc-auc = 0.361765
Epoch 147
Validation prc-auc = 0.384046
Epoch 148
Validation prc-auc = 0.391145
Epoch 149
Loss = 3.1347e-02, PNorm = 25.0769, GNorm = 0.1369, lr_0 = 7.8430e-04
Validation prc-auc = 0.408223
Epoch 150
Validation prc-auc = 0.412427
Epoch 151
Validation prc-auc = 0.421508
Epoch 152
Validation prc-auc = 0.427604
Epoch 153
Validation prc-auc = 0.426199
Epoch 154
Loss = 8.2537e-02, PNorm = 25.1427, GNorm = 0.1863, lr_0 = 7.7759e-04
Validation prc-auc = 0.426026
Epoch 155
Validation prc-auc = 0.419364
Epoch 156
Validation prc-auc = 0.407329
Epoch 157
Validation prc-auc = 0.403585
Epoch 158
Validation prc-auc = 0.411509
Epoch 159
Loss = 2.6602e-02, PNorm = 25.2132, GNorm = 0.5750, lr_0 = 7.7095e-04
Validation prc-auc = 0.418217
Epoch 160
Validation prc-auc = 0.421772
Epoch 161
Validation prc-auc = 0.433635
Epoch 162
Validation prc-auc = 0.432637
Epoch 163
Validation prc-auc = 0.416072
Epoch 164
Loss = 4.7269e-02, PNorm = 25.2847, GNorm = 0.2066, lr_0 = 7.6436e-04
Validation prc-auc = 0.400454
Epoch 165
Validation prc-auc = 0.380073
Epoch 166
Validation prc-auc = 0.377899
Epoch 167
Validation prc-auc = 0.372856
Epoch 168
Validation prc-auc = 0.380593
Epoch 169
Loss = 1.8740e-02, PNorm = 25.3646, GNorm = 0.2768, lr_0 = 7.5782e-04
Validation prc-auc = 0.390968
Epoch 170
Validation prc-auc = 0.403840
Epoch 171
Validation prc-auc = 0.408864
Epoch 172
Validation prc-auc = 0.406052
Epoch 173
Validation prc-auc = 0.397307
Epoch 174
Loss = 6.6790e-02, PNorm = 25.4362, GNorm = 0.3043, lr_0 = 7.5134e-04
Validation prc-auc = 0.391296
Epoch 175
Validation prc-auc = 0.364126
Epoch 176
Validation prc-auc = 0.383014
Epoch 177
Validation prc-auc = 0.388111
Epoch 178
Validation prc-auc = 0.399560
Epoch 179
Loss = 1.1137e-01, PNorm = 25.5129, GNorm = 2.6159, lr_0 = 7.4492e-04
Validation prc-auc = 0.405334
Epoch 180
Validation prc-auc = 0.432385
Epoch 181
Validation prc-auc = 0.433425
Epoch 182
Validation prc-auc = 0.435281
Epoch 183
Validation prc-auc = 0.422296
Epoch 184
Loss = 3.4372e-02, PNorm = 25.5925, GNorm = 0.9301, lr_0 = 7.3855e-04
Validation prc-auc = 0.404848
Epoch 185
Validation prc-auc = 0.387424
Epoch 186
Validation prc-auc = 0.375432
Epoch 187
Validation prc-auc = 0.366068
Epoch 188
Validation prc-auc = 0.362701
Epoch 189
Loss = 1.7358e-02, PNorm = 25.6584, GNorm = 0.5388, lr_0 = 7.3224e-04
Validation prc-auc = 0.361672
Epoch 190
Validation prc-auc = 0.365282
Epoch 191
Validation prc-auc = 0.380215
Epoch 192
Validation prc-auc = 0.396970
Epoch 193
Validation prc-auc = 0.417622
Epoch 194
Loss = 3.5951e-02, PNorm = 25.7229, GNorm = 0.2125, lr_0 = 7.2598e-04
Validation prc-auc = 0.418054
Epoch 195
Validation prc-auc = 0.410109
Epoch 196
Validation prc-auc = 0.410171
Epoch 197
Validation prc-auc = 0.403508
Epoch 198
Validation prc-auc = 0.411395
Epoch 199
Loss = 2.6581e-02, PNorm = 25.7764, GNorm = 0.3993, lr_0 = 7.1977e-04
Validation prc-auc = 0.403326
Epoch 200
Validation prc-auc = 0.401912
Epoch 201
Validation prc-auc = 0.395600
Epoch 202
Validation prc-auc = 0.383338
Epoch 203
Validation prc-auc = 0.382732
Epoch 204
Loss = 1.7363e-02, PNorm = 25.8274, GNorm = 0.3946, lr_0 = 7.1362e-04
Validation prc-auc = 0.387690
Epoch 205
Validation prc-auc = 0.387745
Epoch 206
Validation prc-auc = 0.393592
Epoch 207
Validation prc-auc = 0.391645
Epoch 208
Validation prc-auc = 0.395427
Epoch 209
Loss = 2.4445e-02, PNorm = 25.8781, GNorm = 0.7233, lr_0 = 7.0752e-04
Validation prc-auc = 0.396803
Epoch 210
Validation prc-auc = 0.403890
Epoch 211
Validation prc-auc = 0.406560
Epoch 212
Validation prc-auc = 0.404137
Epoch 213
Validation prc-auc = 0.403927
Epoch 214
Loss = 3.0217e-02, PNorm = 25.9345, GNorm = 0.9942, lr_0 = 7.0147e-04
Validation prc-auc = 0.408670
Epoch 215
Validation prc-auc = 0.405565
Epoch 216
Validation prc-auc = 0.408695
Epoch 217
Validation prc-auc = 0.408638
Epoch 218
Validation prc-auc = 0.408257
Epoch 219
Loss = 1.5635e-02, PNorm = 25.9818, GNorm = 0.5595, lr_0 = 6.9548e-04
Validation prc-auc = 0.408492
Epoch 220
Validation prc-auc = 0.414652
Epoch 221
Validation prc-auc = 0.418922
Epoch 222
Validation prc-auc = 0.421777
Epoch 223
Validation prc-auc = 0.423801
Epoch 224
Loss = 1.2362e-02, PNorm = 26.0219, GNorm = 0.2960, lr_0 = 6.8953e-04
Validation prc-auc = 0.433323
Epoch 225
Validation prc-auc = 0.426878
Epoch 226
Validation prc-auc = 0.421677
Epoch 227
Validation prc-auc = 0.425018
Epoch 228
Validation prc-auc = 0.419338
Epoch 229
Loss = 1.9242e-02, PNorm = 26.0629, GNorm = 0.3638, lr_0 = 6.8364e-04
Validation prc-auc = 0.416119
Epoch 230
Validation prc-auc = 0.417831
Epoch 231
Validation prc-auc = 0.423838
Epoch 232
Validation prc-auc = 0.432114
Epoch 233
Validation prc-auc = 0.430079
Epoch 234
Loss = 3.2301e-02, PNorm = 26.1131, GNorm = 0.8328, lr_0 = 6.7779e-04
Validation prc-auc = 0.420414
Epoch 235
Validation prc-auc = 0.419965
Epoch 236
Validation prc-auc = 0.429133
Epoch 237
Validation prc-auc = 0.439978
Epoch 238
Validation prc-auc = 0.437857
Epoch 239
Loss = 3.1048e-02, PNorm = 26.1772, GNorm = 0.9685, lr_0 = 6.7200e-04
Validation prc-auc = 0.431479
Epoch 240
Validation prc-auc = 0.429686
Epoch 241
Validation prc-auc = 0.429430
Epoch 242
Validation prc-auc = 0.427673
Epoch 243
Validation prc-auc = 0.428238
Epoch 244
Loss = 6.4332e-02, PNorm = 26.2319, GNorm = 2.1278, lr_0 = 6.6625e-04
Validation prc-auc = 0.427419
Epoch 245
Validation prc-auc = 0.428744
Epoch 246
Validation prc-auc = 0.418602
Epoch 247
Validation prc-auc = 0.407612
Epoch 248
Validation prc-auc = 0.399696
Epoch 249
Loss = 3.0810e-02, PNorm = 26.2840, GNorm = 0.3197, lr_0 = 6.6056e-04
Validation prc-auc = 0.396513
Epoch 250
Validation prc-auc = 0.391324
Epoch 251
Validation prc-auc = 0.391129
Epoch 252
Validation prc-auc = 0.388354
Epoch 253
Validation prc-auc = 0.388041
Epoch 254
Loss = 2.3465e-02, PNorm = 26.3382, GNorm = 0.5979, lr_0 = 6.5491e-04
Validation prc-auc = 0.388530
Epoch 255
Validation prc-auc = 0.389634
Epoch 256
Validation prc-auc = 0.395495
Epoch 257
Validation prc-auc = 0.399005
Epoch 258
Validation prc-auc = 0.395307
Epoch 259
Loss = 1.2878e-02, PNorm = 26.3846, GNorm = 0.0658, lr_0 = 6.4931e-04
Validation prc-auc = 0.395601
Epoch 260
Validation prc-auc = 0.396015
Epoch 261
Validation prc-auc = 0.398981
Epoch 262
Validation prc-auc = 0.396683
Epoch 263
Validation prc-auc = 0.397735
Epoch 264
Loss = 8.2800e-02, PNorm = 26.4252, GNorm = 1.6864, lr_0 = 6.4376e-04
Validation prc-auc = 0.384024
Epoch 265
Validation prc-auc = 0.373764
Epoch 266
Validation prc-auc = 0.360773
Epoch 267
Validation prc-auc = 0.357740
Epoch 268
Validation prc-auc = 0.358833
Epoch 269
Loss = 1.6436e-02, PNorm = 26.4702, GNorm = 0.3047, lr_0 = 6.3826e-04
Validation prc-auc = 0.367007
Epoch 270
Validation prc-auc = 0.378214
Epoch 271
Validation prc-auc = 0.402556
Epoch 272
Validation prc-auc = 0.426123
Epoch 273
Validation prc-auc = 0.443057
Epoch 274
Loss = 7.8389e-03, PNorm = 26.5271, GNorm = 0.1850, lr_0 = 6.3280e-04
Validation prc-auc = 0.449262
Epoch 275
Validation prc-auc = 0.451491
Epoch 276
Validation prc-auc = 0.445272
Epoch 277
Validation prc-auc = 0.441163
Epoch 278
Validation prc-auc = 0.425530
Epoch 279
Loss = 7.8750e-03, PNorm = 26.5734, GNorm = 0.0359, lr_0 = 6.2739e-04
Validation prc-auc = 0.418945
Epoch 280
Validation prc-auc = 0.409866
Epoch 281
Validation prc-auc = 0.374261
Epoch 282
Validation prc-auc = 0.333046
Epoch 283
Validation prc-auc = 0.276739
Epoch 284
Loss = 6.9048e-03, PNorm = 26.6227, GNorm = 0.1464, lr_0 = 6.2203e-04
Validation prc-auc = 0.274266
Epoch 285
Validation prc-auc = 0.328716
Epoch 286
Validation prc-auc = 0.361716
Epoch 287
Validation prc-auc = 0.391799
Epoch 288
Validation prc-auc = 0.397186
Epoch 289
Loss = 1.5644e-02, PNorm = 26.6817, GNorm = 0.1475, lr_0 = 6.1671e-04
Validation prc-auc = 0.404847
Epoch 290
Validation prc-auc = 0.415636
Epoch 291
Validation prc-auc = 0.420312
Epoch 292
Validation prc-auc = 0.416145
Epoch 293
Validation prc-auc = 0.413578
Epoch 294
Loss = 1.0116e-02, PNorm = 26.7283, GNorm = 0.1092, lr_0 = 6.1144e-04
Validation prc-auc = 0.412136
Epoch 295
Validation prc-auc = 0.409281
Epoch 296
Validation prc-auc = 0.410703
Epoch 297
Validation prc-auc = 0.419776
Epoch 298
Validation prc-auc = 0.414526
Epoch 299
Loss = 3.1750e-02, PNorm = 26.7666, GNorm = 0.3655, lr_0 = 6.0621e-04
Validation prc-auc = 0.409620
Model 0 best validation prc-auc = 0.485341 on epoch 62
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.567261
Ensemble test prc-auc = 0.567261
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.296037
Epoch 1
Validation prc-auc = 0.405337
Epoch 2
Validation prc-auc = 0.418656
Epoch 3
Validation prc-auc = 0.421477
Epoch 4
Loss = 4.8695e-01, PNorm = 22.4129, GNorm = 3.2290, lr_0 = 6.5000e-04
Validation prc-auc = 0.404713
Epoch 5
Validation prc-auc = 0.381876
Epoch 6
Validation prc-auc = 0.380238
Epoch 7
Validation prc-auc = 0.380618
Epoch 8
Validation prc-auc = 0.371756
Epoch 9
Loss = 3.4629e-01, PNorm = 22.5013, GNorm = 1.5619, lr_0 = 9.9743e-04
Validation prc-auc = 0.342183
Epoch 10
Validation prc-auc = 0.303243
Epoch 11
Validation prc-auc = 0.273920
Epoch 12
Validation prc-auc = 0.323693
Epoch 13
Validation prc-auc = 0.340241
Epoch 14
Loss = 2.8397e-01, PNorm = 22.6306, GNorm = 3.0690, lr_0 = 9.8890e-04
Validation prc-auc = 0.312167
Epoch 15
Validation prc-auc = 0.311953
Epoch 16
Validation prc-auc = 0.345896
Epoch 17
Validation prc-auc = 0.341496
Epoch 18
Validation prc-auc = 0.328357
Epoch 19
Loss = 1.8572e-01, PNorm = 22.7581, GNorm = 2.7731, lr_0 = 9.8045e-04
Validation prc-auc = 0.330950
Epoch 20
Validation prc-auc = 0.347849
Epoch 21
Validation prc-auc = 0.373467
Epoch 22
Validation prc-auc = 0.403653
Epoch 23
Validation prc-auc = 0.402438
Epoch 24
Loss = 1.6103e-01, PNorm = 22.8730, GNorm = 2.1085, lr_0 = 9.7207e-04
Validation prc-auc = 0.386361
Epoch 25
Validation prc-auc = 0.389295
Epoch 26
Validation prc-auc = 0.362145
Epoch 27
Validation prc-auc = 0.351578
Epoch 28
Validation prc-auc = 0.342885
Epoch 29
Loss = 2.2402e-01, PNorm = 22.9883, GNorm = 1.7740, lr_0 = 9.6376e-04
Validation prc-auc = 0.362526
Epoch 30
Validation prc-auc = 0.386588
Epoch 31
Validation prc-auc = 0.427547
Epoch 32
Validation prc-auc = 0.421621
Epoch 33
Validation prc-auc = 0.368086
Epoch 34
Loss = 8.2624e-02, PNorm = 23.1024, GNorm = 1.1579, lr_0 = 9.5552e-04
Validation prc-auc = 0.347740
Epoch 35
Validation prc-auc = 0.342563
Epoch 36
Validation prc-auc = 0.377881
Epoch 37
Validation prc-auc = 0.392356
Epoch 38
Validation prc-auc = 0.385222
Epoch 39
Loss = 1.8903e-01, PNorm = 23.2073, GNorm = 1.7183, lr_0 = 9.4735e-04
Validation prc-auc = 0.376296
Epoch 40
Validation prc-auc = 0.368255
Epoch 41
Validation prc-auc = 0.368316
Epoch 42
Validation prc-auc = 0.363357
Epoch 43
Validation prc-auc = 0.360249
Epoch 44
Loss = 1.9844e-01, PNorm = 23.3046, GNorm = 1.3595, lr_0 = 9.3925e-04
Validation prc-auc = 0.370836
Epoch 45
Validation prc-auc = 0.386376
Epoch 46
Validation prc-auc = 0.404675
Epoch 47
Validation prc-auc = 0.423887
Epoch 48
Validation prc-auc = 0.424869
Epoch 49
Loss = 1.1723e-01, PNorm = 23.4018, GNorm = 0.8915, lr_0 = 9.3122e-04
Validation prc-auc = 0.408244
Epoch 50
Validation prc-auc = 0.390351
Epoch 51
Validation prc-auc = 0.379358
Epoch 52
Validation prc-auc = 0.328118
Epoch 53
Validation prc-auc = 0.308641
Epoch 54
Loss = 1.8294e-01, PNorm = 23.4958, GNorm = 1.8362, lr_0 = 9.2326e-04
Validation prc-auc = 0.277511
Epoch 55
Validation prc-auc = 0.279740
Epoch 56
Validation prc-auc = 0.307565
Epoch 57
Validation prc-auc = 0.388796
Epoch 58
Validation prc-auc = 0.431358
Epoch 59
Loss = 6.8845e-02, PNorm = 23.5930, GNorm = 0.3346, lr_0 = 9.1537e-04
Validation prc-auc = 0.465423
Epoch 60
Validation prc-auc = 0.468436
Epoch 61
Validation prc-auc = 0.474361
Epoch 62
Validation prc-auc = 0.450899
Epoch 63
Validation prc-auc = 0.411395
Epoch 64
Loss = 1.0404e-01, PNorm = 23.6949, GNorm = 0.6347, lr_0 = 9.0754e-04
Validation prc-auc = 0.387999
Epoch 65
Validation prc-auc = 0.380308
Epoch 66
Validation prc-auc = 0.385043
Epoch 67
Validation prc-auc = 0.411893
Epoch 68
Validation prc-auc = 0.410460
Epoch 69
Loss = 6.3928e-02, PNorm = 23.7869, GNorm = 1.0308, lr_0 = 8.9978e-04
Validation prc-auc = 0.418665
Epoch 70
Validation prc-auc = 0.427188
Epoch 71
Validation prc-auc = 0.448401
Epoch 72
Validation prc-auc = 0.460449
Epoch 73
Validation prc-auc = 0.459635
Epoch 74
Loss = 9.5596e-02, PNorm = 23.8799, GNorm = 1.0737, lr_0 = 8.9209e-04
Validation prc-auc = 0.442532
Epoch 75
Validation prc-auc = 0.444321
Epoch 76
Validation prc-auc = 0.414279
Epoch 77
Validation prc-auc = 0.394716
Epoch 78
Validation prc-auc = 0.387490
Epoch 79
Loss = 8.0672e-02, PNorm = 23.9792, GNorm = 0.6808, lr_0 = 8.8447e-04
Validation prc-auc = 0.392753
Epoch 80
Validation prc-auc = 0.392073
Epoch 81
Validation prc-auc = 0.380531
Epoch 82
Validation prc-auc = 0.370727
Epoch 83
Validation prc-auc = 0.366449
Epoch 84
Loss = 4.3330e-02, PNorm = 24.0887, GNorm = 1.1580, lr_0 = 8.7691e-04
Validation prc-auc = 0.357350
Epoch 85
Validation prc-auc = 0.371079
Epoch 86
Validation prc-auc = 0.321383
Epoch 87
Validation prc-auc = 0.269883
Epoch 88
Validation prc-auc = 0.282425
Epoch 89
Loss = 1.4919e-01, PNorm = 24.1968, GNorm = 1.7640, lr_0 = 8.6941e-04
Validation prc-auc = 0.380590
Epoch 90
Validation prc-auc = 0.418836
Epoch 91
Validation prc-auc = 0.433022
Epoch 92
Validation prc-auc = 0.424764
Epoch 93
Validation prc-auc = 0.426002
Epoch 94
Loss = 3.8807e-02, PNorm = 24.2933, GNorm = 0.4610, lr_0 = 8.6198e-04
Validation prc-auc = 0.424486
Epoch 95
Validation prc-auc = 0.403757
Epoch 96
Validation prc-auc = 0.412575
Epoch 97
Validation prc-auc = 0.403800
Epoch 98
Validation prc-auc = 0.404796
Epoch 99
Loss = 5.9375e-02, PNorm = 24.3770, GNorm = 0.6648, lr_0 = 8.5461e-04
Validation prc-auc = 0.402997
Epoch 100
Validation prc-auc = 0.403307
Epoch 101
Validation prc-auc = 0.413592
Epoch 102
Validation prc-auc = 0.419536
Epoch 103
Validation prc-auc = 0.425506
Epoch 104
Loss = 4.8004e-02, PNorm = 24.4647, GNorm = 1.2616, lr_0 = 8.4730e-04
Validation prc-auc = 0.426322
Epoch 105
Validation prc-auc = 0.428930
Epoch 106
Validation prc-auc = 0.410653
Epoch 107
Validation prc-auc = 0.396974
Epoch 108
Validation prc-auc = 0.390352
Epoch 109
Loss = 2.9316e-02, PNorm = 24.5473, GNorm = 0.4383, lr_0 = 8.4006e-04
Validation prc-auc = 0.377606
Epoch 110
Validation prc-auc = 0.370371
Epoch 111
Validation prc-auc = 0.361286
Epoch 112
Validation prc-auc = 0.355154
Epoch 113
Validation prc-auc = 0.370014
Epoch 114
Loss = 4.9255e-02, PNorm = 24.6263, GNorm = 0.4612, lr_0 = 8.3288e-04
Validation prc-auc = 0.372532
Epoch 115
Validation prc-auc = 0.366800
Epoch 116
Validation prc-auc = 0.386753
Epoch 117
Validation prc-auc = 0.389515
Epoch 118
Validation prc-auc = 0.388393
Epoch 119
Loss = 8.9374e-02, PNorm = 24.6974, GNorm = 1.5159, lr_0 = 8.2576e-04
Validation prc-auc = 0.404857
Epoch 120
Validation prc-auc = 0.391791
Epoch 121
Validation prc-auc = 0.391699
Epoch 122
Validation prc-auc = 0.378230
Epoch 123
Validation prc-auc = 0.360866
Epoch 124
Loss = 7.6247e-02, PNorm = 24.7785, GNorm = 1.2777, lr_0 = 8.1870e-04
Validation prc-auc = 0.358880
Epoch 125
Validation prc-auc = 0.391737
Epoch 126
Validation prc-auc = 0.404205
Epoch 127
Validation prc-auc = 0.403144
Epoch 128
Validation prc-auc = 0.407909
Epoch 129
Loss = 1.1947e-01, PNorm = 24.9036, GNorm = 1.1656, lr_0 = 8.1170e-04
Validation prc-auc = 0.394276
Epoch 130
Validation prc-auc = 0.397199
Epoch 131
Validation prc-auc = 0.379072
Epoch 132
Validation prc-auc = 0.367707
Epoch 133
Validation prc-auc = 0.360076
Epoch 134
Loss = 5.1695e-02, PNorm = 25.0207, GNorm = 1.2201, lr_0 = 8.0476e-04
Validation prc-auc = 0.359338
Epoch 135
Validation prc-auc = 0.368942
Epoch 136
Validation prc-auc = 0.367595
Epoch 137
Validation prc-auc = 0.366002
Epoch 138
Validation prc-auc = 0.363064
Epoch 139
Loss = 2.3442e-02, PNorm = 25.1058, GNorm = 0.2494, lr_0 = 7.9788e-04
Validation prc-auc = 0.365858
Epoch 140
Validation prc-auc = 0.366948
Epoch 141
Validation prc-auc = 0.365303
Epoch 142
Validation prc-auc = 0.368819
Epoch 143
Validation prc-auc = 0.372924
Epoch 144
Loss = 4.5609e-02, PNorm = 25.1786, GNorm = 0.8851, lr_0 = 7.9106e-04
Validation prc-auc = 0.379376
Epoch 145
Validation prc-auc = 0.388793
Epoch 146
Validation prc-auc = 0.392513
Epoch 147
Validation prc-auc = 0.389840
Epoch 148
Validation prc-auc = 0.380648
Epoch 149
Loss = 1.7690e-01, PNorm = 25.2434, GNorm = 3.0141, lr_0 = 7.8430e-04
Validation prc-auc = 0.365288
Epoch 150
Validation prc-auc = 0.365881
Epoch 151
Validation prc-auc = 0.369584
Epoch 152
Validation prc-auc = 0.379996
Epoch 153
Validation prc-auc = 0.389549
Epoch 154
Loss = 3.6654e-02, PNorm = 25.3190, GNorm = 0.5905, lr_0 = 7.7759e-04
Validation prc-auc = 0.400293
Epoch 155
Validation prc-auc = 0.401989
Epoch 156
Validation prc-auc = 0.395071
Epoch 157
Validation prc-auc = 0.384761
Epoch 158
Validation prc-auc = 0.383627
Epoch 159
Loss = 5.2616e-02, PNorm = 25.3911, GNorm = 0.5499, lr_0 = 7.7095e-04
Validation prc-auc = 0.375908
Epoch 160
Validation prc-auc = 0.372750
Epoch 161
Validation prc-auc = 0.348084
Epoch 162
Validation prc-auc = 0.339692
Epoch 163
Validation prc-auc = 0.341771
Epoch 164
Loss = 7.8322e-02, PNorm = 25.4584, GNorm = 2.0945, lr_0 = 7.6436e-04
Validation prc-auc = 0.352560
Epoch 165
Validation prc-auc = 0.358602
Epoch 166
Validation prc-auc = 0.382969
Epoch 167
Validation prc-auc = 0.393821
Epoch 168
Validation prc-auc = 0.393223
Epoch 169
Loss = 2.0585e-02, PNorm = 25.5293, GNorm = 0.4222, lr_0 = 7.5782e-04
Validation prc-auc = 0.393834
Epoch 170
Validation prc-auc = 0.387489
Epoch 171
Validation prc-auc = 0.385203
Epoch 172
Validation prc-auc = 0.383602
Epoch 173
Validation prc-auc = 0.386581
Epoch 174
Loss = 3.8486e-02, PNorm = 25.5970, GNorm = 1.0177, lr_0 = 7.5134e-04
Validation prc-auc = 0.373936
Epoch 175
Validation prc-auc = 0.368196
Epoch 176
Validation prc-auc = 0.362432
Epoch 177
Validation prc-auc = 0.363322
Epoch 178
Validation prc-auc = 0.363896
Epoch 179
Loss = 4.2255e-02, PNorm = 25.6624, GNorm = 1.1699, lr_0 = 7.4492e-04
Validation prc-auc = 0.366450
Epoch 180
Validation prc-auc = 0.371022
Epoch 181
Validation prc-auc = 0.377170
Epoch 182
Validation prc-auc = 0.378728
Epoch 183
Validation prc-auc = 0.382805
Epoch 184
Loss = 6.5968e-02, PNorm = 25.7167, GNorm = 1.4539, lr_0 = 7.3855e-04
Validation prc-auc = 0.389154
Epoch 185
Validation prc-auc = 0.394413
Epoch 186
Validation prc-auc = 0.394893
Epoch 187
Validation prc-auc = 0.393781
Epoch 188
Validation prc-auc = 0.386752
Epoch 189
Loss = 2.7220e-02, PNorm = 25.7805, GNorm = 0.2182, lr_0 = 7.3224e-04
Validation prc-auc = 0.360352
Epoch 190
Validation prc-auc = 0.354157
Epoch 191
Validation prc-auc = 0.360432
Epoch 192
Validation prc-auc = 0.399180
Epoch 193
Validation prc-auc = 0.399195
Epoch 194
Loss = 2.4752e-02, PNorm = 25.8400, GNorm = 0.2753, lr_0 = 7.2598e-04
Validation prc-auc = 0.375726
Epoch 195
Validation prc-auc = 0.369826
Epoch 196
Validation prc-auc = 0.359924
Epoch 197
Validation prc-auc = 0.265713
Epoch 198
Validation prc-auc = 0.338162
Epoch 199
Loss = 1.0580e-02, PNorm = 25.9001, GNorm = 0.1979, lr_0 = 7.1977e-04
Validation prc-auc = 0.347911
Epoch 200
Validation prc-auc = 0.367098
Epoch 201
Validation prc-auc = 0.388057
Epoch 202
Validation prc-auc = 0.378776
Epoch 203
Validation prc-auc = 0.376658
Epoch 204
Loss = 5.5533e-02, PNorm = 25.9675, GNorm = 0.5930, lr_0 = 7.1362e-04
Validation prc-auc = 0.403786
Epoch 205
Validation prc-auc = 0.400898
Epoch 206
Validation prc-auc = 0.395872
Epoch 207
Validation prc-auc = 0.391066
Epoch 208
Validation prc-auc = 0.364521
Epoch 209
Loss = 3.8558e-02, PNorm = 26.0239, GNorm = 1.3821, lr_0 = 7.0752e-04
Validation prc-auc = 0.366290
Epoch 210
Validation prc-auc = 0.367805
Epoch 211
Validation prc-auc = 0.372238
Epoch 212
Validation prc-auc = 0.377196
Epoch 213
Validation prc-auc = 0.374874
Epoch 214
Loss = 2.6136e-02, PNorm = 26.0790, GNorm = 1.0165, lr_0 = 7.0147e-04
Validation prc-auc = 0.372118
Epoch 215
Validation prc-auc = 0.373694
Epoch 216
Validation prc-auc = 0.378977
Epoch 217
Validation prc-auc = 0.403202
Epoch 218
Validation prc-auc = 0.393375
Epoch 219
Loss = 2.1302e-02, PNorm = 26.1307, GNorm = 0.4073, lr_0 = 6.9548e-04
Validation prc-auc = 0.409152
Epoch 220
Validation prc-auc = 0.402697
Epoch 221
Validation prc-auc = 0.410976
Epoch 222
Validation prc-auc = 0.408984
Epoch 223
Validation prc-auc = 0.408789
Epoch 224
Loss = 3.7349e-02, PNorm = 26.1897, GNorm = 0.1276, lr_0 = 6.8953e-04
Validation prc-auc = 0.407225
Epoch 225
Validation prc-auc = 0.371115
Epoch 226
Validation prc-auc = 0.358330
Epoch 227
Validation prc-auc = 0.348010
Epoch 228
Validation prc-auc = 0.347708
Epoch 229
Loss = 2.2189e-02, PNorm = 26.2427, GNorm = 0.1235, lr_0 = 6.8364e-04
Validation prc-auc = 0.349575
Epoch 230
Validation prc-auc = 0.358236
Epoch 231
Validation prc-auc = 0.364359
Epoch 232
Validation prc-auc = 0.375643
Epoch 233
Validation prc-auc = 0.378169
Epoch 234
Loss = 1.5480e-02, PNorm = 26.3056, GNorm = 0.1984, lr_0 = 6.7779e-04
Validation prc-auc = 0.376118
Epoch 235
Validation prc-auc = 0.402884
Epoch 236
Validation prc-auc = 0.403850
Epoch 237
Validation prc-auc = 0.403144
Epoch 238
Validation prc-auc = 0.400083
Epoch 239
Loss = 6.9961e-02, PNorm = 26.3580, GNorm = 1.0473, lr_0 = 6.7200e-04
Validation prc-auc = 0.375108
Epoch 240
Validation prc-auc = 0.371985
Epoch 241
Validation prc-auc = 0.366461
Epoch 242
Validation prc-auc = 0.397926
Epoch 243
Validation prc-auc = 0.397107
Epoch 244
Loss = 2.5091e-02, PNorm = 26.4205, GNorm = 0.3433, lr_0 = 6.6625e-04
Validation prc-auc = 0.401565
Epoch 245
Validation prc-auc = 0.400291
Epoch 246
Validation prc-auc = 0.394217
Epoch 247
Validation prc-auc = 0.375752
Epoch 248
Validation prc-auc = 0.368213
Epoch 249
Loss = 8.7827e-03, PNorm = 26.4846, GNorm = 0.2906, lr_0 = 6.6056e-04
Validation prc-auc = 0.365086
Epoch 250
Validation prc-auc = 0.370920
Epoch 251
Validation prc-auc = 0.374157
Epoch 252
Validation prc-auc = 0.378546
Epoch 253
Validation prc-auc = 0.376680
Epoch 254
Loss = 2.7266e-02, PNorm = 26.5404, GNorm = 0.6555, lr_0 = 6.5491e-04
Validation prc-auc = 0.376386
Epoch 255
Validation prc-auc = 0.387780
Epoch 256
Validation prc-auc = 0.399641
Epoch 257
Validation prc-auc = 0.403777
Epoch 258
Validation prc-auc = 0.411785
Epoch 259
Loss = 2.9737e-02, PNorm = 26.5890, GNorm = 0.9161, lr_0 = 6.4931e-04
Validation prc-auc = 0.408066
Epoch 260
Validation prc-auc = 0.402634
Epoch 261
Validation prc-auc = 0.401323
Epoch 262
Validation prc-auc = 0.398792
Epoch 263
Validation prc-auc = 0.394633
Epoch 264
Loss = 8.3947e-03, PNorm = 26.6331, GNorm = 0.0805, lr_0 = 6.4376e-04
Validation prc-auc = 0.393749
Epoch 265
Validation prc-auc = 0.389467
Epoch 266
Validation prc-auc = 0.387609
Epoch 267
Validation prc-auc = 0.384593
Epoch 268
Validation prc-auc = 0.389946
Epoch 269
Loss = 7.3633e-03, PNorm = 26.6718, GNorm = 0.0772, lr_0 = 6.3826e-04
Validation prc-auc = 0.396297
Epoch 270
Validation prc-auc = 0.401123
Epoch 271
Validation prc-auc = 0.395127
Epoch 272
Validation prc-auc = 0.393551
Epoch 273
Validation prc-auc = 0.389933
Epoch 274
Loss = 1.4820e-02, PNorm = 26.7034, GNorm = 0.5090, lr_0 = 6.3280e-04
Validation prc-auc = 0.390193
Epoch 275
Validation prc-auc = 0.390012
Epoch 276
Validation prc-auc = 0.390255
Epoch 277
Validation prc-auc = 0.388213
Epoch 278
Validation prc-auc = 0.384267
Epoch 279
Loss = 2.0810e-02, PNorm = 26.7366, GNorm = 0.2691, lr_0 = 6.2739e-04
Validation prc-auc = 0.360817
Epoch 280
Validation prc-auc = 0.363635
Epoch 281
Validation prc-auc = 0.387688
Epoch 282
Validation prc-auc = 0.389753
Epoch 283
Validation prc-auc = 0.397103
Epoch 284
Loss = 4.1470e-02, PNorm = 26.7779, GNorm = 0.2745, lr_0 = 6.2203e-04
Validation prc-auc = 0.403975
Epoch 285
Validation prc-auc = 0.415449
Epoch 286
Validation prc-auc = 0.421091
Epoch 287
Validation prc-auc = 0.427501
Epoch 288
Validation prc-auc = 0.424701
Epoch 289
Loss = 1.2566e-02, PNorm = 26.8107, GNorm = 0.1166, lr_0 = 6.1671e-04
Validation prc-auc = 0.405267
Epoch 290
Validation prc-auc = 0.392334
Epoch 291
Validation prc-auc = 0.381176
Epoch 292
Validation prc-auc = 0.378338
Epoch 293
Validation prc-auc = 0.388280
Epoch 294
Loss = 2.3525e-02, PNorm = 26.8494, GNorm = 0.4462, lr_0 = 6.1144e-04
Validation prc-auc = 0.390164
Epoch 295
Validation prc-auc = 0.396015
Epoch 296
Validation prc-auc = 0.397971
Epoch 297
Validation prc-auc = 0.400544
Epoch 298
Validation prc-auc = 0.404222
Epoch 299
Loss = 6.6305e-02, PNorm = 26.8866, GNorm = 1.7556, lr_0 = 6.0621e-04
Validation prc-auc = 0.410381
Model 0 best validation prc-auc = 0.474361 on epoch 61
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.476103
Ensemble test prc-auc = 0.476103
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.279060
Epoch 1
Validation prc-auc = 0.460796
Epoch 2
Validation prc-auc = 0.469604
Epoch 3
Validation prc-auc = 0.398381
Epoch 4
Loss = 5.0019e-01, PNorm = 22.4134, GNorm = 1.9881, lr_0 = 6.5000e-04
Validation prc-auc = 0.401105
Epoch 5
Validation prc-auc = 0.390028
Epoch 6
Validation prc-auc = 0.367780
Epoch 7
Validation prc-auc = 0.346752
Epoch 8
Validation prc-auc = 0.310753
Epoch 9
Loss = 3.6726e-01, PNorm = 22.5003, GNorm = 2.0818, lr_0 = 9.9743e-04
Validation prc-auc = 0.285919
Epoch 10
Validation prc-auc = 0.254262
Epoch 11
Validation prc-auc = 0.287514
Epoch 12
Validation prc-auc = 0.291715
Epoch 13
Validation prc-auc = 0.305037
Epoch 14
Loss = 2.6171e-01, PNorm = 22.6273, GNorm = 1.4441, lr_0 = 9.8890e-04
Validation prc-auc = 0.322493
Epoch 15
Validation prc-auc = 0.415843
Epoch 16
Validation prc-auc = 0.422788
Epoch 17
Validation prc-auc = 0.398446
Epoch 18
Validation prc-auc = 0.362462
Epoch 19
Loss = 2.1989e-01, PNorm = 22.7477, GNorm = 2.3196, lr_0 = 9.8045e-04
Validation prc-auc = 0.345879
Epoch 20
Validation prc-auc = 0.347700
Epoch 21
Validation prc-auc = 0.359137
Epoch 22
Validation prc-auc = 0.380238
Epoch 23
Validation prc-auc = 0.374056
Epoch 24
Loss = 1.3343e-01, PNorm = 22.8641, GNorm = 0.8387, lr_0 = 9.7207e-04
Validation prc-auc = 0.356416
Epoch 25
Validation prc-auc = 0.369513
Epoch 26
Validation prc-auc = 0.416462
Epoch 27
Validation prc-auc = 0.410836
Epoch 28
Validation prc-auc = 0.380701
Epoch 29
Loss = 1.9370e-01, PNorm = 22.9705, GNorm = 0.9989, lr_0 = 9.6376e-04
Validation prc-auc = 0.353205
Epoch 30
Validation prc-auc = 0.335755
Epoch 31
Validation prc-auc = 0.347531
Epoch 32
Validation prc-auc = 0.375136
Epoch 33
Validation prc-auc = 0.391715
Epoch 34
Loss = 1.3384e-01, PNorm = 23.0781, GNorm = 1.3663, lr_0 = 9.5552e-04
Validation prc-auc = 0.404277
Epoch 35
Validation prc-auc = 0.411787
Epoch 36
Validation prc-auc = 0.429603
Epoch 37
Validation prc-auc = 0.423360
Epoch 38
Validation prc-auc = 0.409104
Epoch 39
Loss = 1.7023e-01, PNorm = 23.1899, GNorm = 1.6439, lr_0 = 9.4735e-04
Validation prc-auc = 0.406211
Epoch 40
Validation prc-auc = 0.413494
Epoch 41
Validation prc-auc = 0.406196
Epoch 42
Validation prc-auc = 0.407592
Epoch 43
Validation prc-auc = 0.394888
Epoch 44
Loss = 2.0140e-01, PNorm = 23.3007, GNorm = 1.5404, lr_0 = 9.3925e-04
Validation prc-auc = 0.408257
Epoch 45
Validation prc-auc = 0.399412
Epoch 46
Validation prc-auc = 0.412417
Epoch 47
Validation prc-auc = 0.412102
Epoch 48
Validation prc-auc = 0.413034
Epoch 49
Loss = 1.2442e-01, PNorm = 23.4072, GNorm = 0.9779, lr_0 = 9.3122e-04
Validation prc-auc = 0.421255
Epoch 50
Validation prc-auc = 0.420330
Epoch 51
Validation prc-auc = 0.425533
Epoch 52
Validation prc-auc = 0.423558
Epoch 53
Validation prc-auc = 0.423349
Epoch 54
Loss = 1.1726e-01, PNorm = 23.5180, GNorm = 1.1487, lr_0 = 9.2326e-04
Validation prc-auc = 0.464011
Epoch 55
Validation prc-auc = 0.469692
Epoch 56
Validation prc-auc = 0.472881
Epoch 57
Validation prc-auc = 0.463167
Epoch 58
Validation prc-auc = 0.463801
Epoch 59
Loss = 1.5253e-01, PNorm = 23.6294, GNorm = 1.0858, lr_0 = 9.1537e-04
Validation prc-auc = 0.437004
Epoch 60
Validation prc-auc = 0.411418
Epoch 61
Validation prc-auc = 0.392135
Epoch 62
Validation prc-auc = 0.356873
Epoch 63
Validation prc-auc = 0.384248
Epoch 64
Loss = 7.7073e-02, PNorm = 23.7449, GNorm = 1.0732, lr_0 = 9.0754e-04
Validation prc-auc = 0.406304
Epoch 65
Validation prc-auc = 0.426725
Epoch 66
Validation prc-auc = 0.454891
Epoch 67
Validation prc-auc = 0.461157
Epoch 68
Validation prc-auc = 0.456970
Epoch 69
Loss = 3.3386e-02, PNorm = 23.8506, GNorm = 0.4676, lr_0 = 8.9978e-04
Validation prc-auc = 0.450709
Epoch 70
Validation prc-auc = 0.436872
Epoch 71
Validation prc-auc = 0.438318
Epoch 72
Validation prc-auc = 0.426114
Epoch 73
Validation prc-auc = 0.422672
Epoch 74
Loss = 6.5332e-02, PNorm = 23.9428, GNorm = 0.4174, lr_0 = 8.9209e-04
Validation prc-auc = 0.431666
Epoch 75
Validation prc-auc = 0.428776
Epoch 76
Validation prc-auc = 0.430477
Epoch 77
Validation prc-auc = 0.425821
Epoch 78
Validation prc-auc = 0.418144
Epoch 79
Loss = 9.6704e-02, PNorm = 24.0287, GNorm = 1.8553, lr_0 = 8.8447e-04
Validation prc-auc = 0.406867
Epoch 80
Validation prc-auc = 0.386933
Epoch 81
Validation prc-auc = 0.395597
Epoch 82
Validation prc-auc = 0.384175
Epoch 83
Validation prc-auc = 0.367821
Epoch 84
Loss = 1.2433e-01, PNorm = 24.1151, GNorm = 1.3345, lr_0 = 8.7691e-04
Validation prc-auc = 0.384943
Epoch 85
Validation prc-auc = 0.417600
Epoch 86
Validation prc-auc = 0.403273
Epoch 87
Validation prc-auc = 0.395425
Epoch 88
Validation prc-auc = 0.391783
Epoch 89
Loss = 1.0137e-01, PNorm = 24.2200, GNorm = 1.7909, lr_0 = 8.6941e-04
Validation prc-auc = 0.391124
Epoch 90
Validation prc-auc = 0.403068
Epoch 91
Validation prc-auc = 0.414763
Epoch 92
Validation prc-auc = 0.421223
Epoch 93
Validation prc-auc = 0.418512
Epoch 94
Loss = 5.8180e-02, PNorm = 24.3243, GNorm = 1.2787, lr_0 = 8.6198e-04
Validation prc-auc = 0.415283
Epoch 95
Validation prc-auc = 0.402150
Epoch 96
Validation prc-auc = 0.399880
Epoch 97
Validation prc-auc = 0.385849
Epoch 98
Validation prc-auc = 0.380536
Epoch 99
Loss = 5.6924e-02, PNorm = 24.4212, GNorm = 0.7812, lr_0 = 8.5461e-04
Validation prc-auc = 0.356475
Epoch 100
Validation prc-auc = 0.351921
Epoch 101
Validation prc-auc = 0.368814
Epoch 102
Validation prc-auc = 0.399515
Epoch 103
Validation prc-auc = 0.425754
Epoch 104
Loss = 8.4068e-02, PNorm = 24.5105, GNorm = 1.6184, lr_0 = 8.4730e-04
Validation prc-auc = 0.463575
Epoch 105
Validation prc-auc = 0.467797
Epoch 106
Validation prc-auc = 0.477718
Epoch 107
Validation prc-auc = 0.458765
Epoch 108
Validation prc-auc = 0.439309
Epoch 109
Loss = 7.4844e-02, PNorm = 24.6048, GNorm = 1.0413, lr_0 = 8.4006e-04
Validation prc-auc = 0.413854
Epoch 110
Validation prc-auc = 0.390894
Epoch 111
Validation prc-auc = 0.377810
Epoch 112
Validation prc-auc = 0.366958
Epoch 113
Validation prc-auc = 0.360903
Epoch 114
Loss = 2.3518e-02, PNorm = 24.6876, GNorm = 0.2160, lr_0 = 8.3288e-04
Validation prc-auc = 0.335267
Epoch 115
Validation prc-auc = 0.336921
Epoch 116
Validation prc-auc = 0.340046
Epoch 117
Validation prc-auc = 0.368673
Epoch 118
Validation prc-auc = 0.374909
Epoch 119
Loss = 3.6776e-02, PNorm = 24.7700, GNorm = 0.5173, lr_0 = 8.2576e-04
Validation prc-auc = 0.379908
Epoch 120
Validation prc-auc = 0.385265
Epoch 121
Validation prc-auc = 0.392176
Epoch 122
Validation prc-auc = 0.391035
Epoch 123
Validation prc-auc = 0.390225
Epoch 124
Loss = 2.6554e-02, PNorm = 24.8325, GNorm = 0.1655, lr_0 = 8.1870e-04
Validation prc-auc = 0.388357
Epoch 125
Validation prc-auc = 0.379102
Epoch 126
Validation prc-auc = 0.351045
Epoch 127
Validation prc-auc = 0.339661
Epoch 128
Validation prc-auc = 0.338182
Epoch 129
Loss = 3.3633e-02, PNorm = 24.8917, GNorm = 0.2953, lr_0 = 8.1170e-04
Validation prc-auc = 0.345453
Epoch 130
Validation prc-auc = 0.382723
Epoch 131
Validation prc-auc = 0.402693
Epoch 132
Validation prc-auc = 0.423535
Epoch 133
Validation prc-auc = 0.426633
Epoch 134
Loss = 2.1176e-02, PNorm = 24.9560, GNorm = 0.6230, lr_0 = 8.0476e-04
Validation prc-auc = 0.400490
Epoch 135
Validation prc-auc = 0.398186
Epoch 136
Validation prc-auc = 0.400561
Epoch 137
Validation prc-auc = 0.389415
Epoch 138
Validation prc-auc = 0.385660
Epoch 139
Loss = 4.8984e-02, PNorm = 25.0331, GNorm = 0.8500, lr_0 = 7.9788e-04
Validation prc-auc = 0.381942
Epoch 140
Validation prc-auc = 0.378596
Epoch 141
Validation prc-auc = 0.374854
Epoch 142
Validation prc-auc = 0.376477
Epoch 143
Validation prc-auc = 0.371833
Epoch 144
Loss = 6.1763e-02, PNorm = 25.1071, GNorm = 0.3785, lr_0 = 7.9106e-04
Validation prc-auc = 0.345567
Epoch 145
Validation prc-auc = 0.348570
Epoch 146
Validation prc-auc = 0.353820
Epoch 147
Validation prc-auc = 0.379605
Epoch 148
Validation prc-auc = 0.388299
Epoch 149
Loss = 3.6454e-02, PNorm = 25.1797, GNorm = 0.7948, lr_0 = 7.8430e-04
Validation prc-auc = 0.394686
Epoch 150
Validation prc-auc = 0.396843
Epoch 151
Validation prc-auc = 0.406226
Epoch 152
Validation prc-auc = 0.420280
Epoch 153
Validation prc-auc = 0.426116
Epoch 154
Loss = 4.6129e-02, PNorm = 25.2490, GNorm = 0.7724, lr_0 = 7.7759e-04
Validation prc-auc = 0.428164
Epoch 155
Validation prc-auc = 0.413685
Epoch 156
Validation prc-auc = 0.409797
Epoch 157
Validation prc-auc = 0.390884
Epoch 158
Validation prc-auc = 0.387590
Epoch 159
Loss = 1.9473e-02, PNorm = 25.3218, GNorm = 0.3961, lr_0 = 7.7095e-04
Validation prc-auc = 0.391337
Epoch 160
Validation prc-auc = 0.388543
Epoch 161
Validation prc-auc = 0.387384
Epoch 162
Validation prc-auc = 0.383355
Epoch 163
Validation prc-auc = 0.390928
Epoch 164
Loss = 3.7173e-02, PNorm = 25.4083, GNorm = 1.2338, lr_0 = 7.6436e-04
Validation prc-auc = 0.391199
Epoch 165
Validation prc-auc = 0.389697
Epoch 166
Validation prc-auc = 0.384514
Epoch 167
Validation prc-auc = 0.378038
Epoch 168
Validation prc-auc = 0.373298
Epoch 169
Loss = 3.0678e-02, PNorm = 25.4782, GNorm = 0.8223, lr_0 = 7.5782e-04
Validation prc-auc = 0.370228
Epoch 170
Validation prc-auc = 0.372080
Epoch 171
Validation prc-auc = 0.384205
Epoch 172
Validation prc-auc = 0.403480
Epoch 173
Validation prc-auc = 0.411410
Epoch 174
Loss = 2.6187e-02, PNorm = 25.5543, GNorm = 0.4835, lr_0 = 7.5134e-04
Validation prc-auc = 0.416061
Epoch 175
Validation prc-auc = 0.420830
Epoch 176
Validation prc-auc = 0.417803
Epoch 177
Validation prc-auc = 0.415219
Epoch 178
Validation prc-auc = 0.411621
Epoch 179
Loss = 9.1819e-02, PNorm = 25.6180, GNorm = 2.4998, lr_0 = 7.4492e-04
Validation prc-auc = 0.397777
Epoch 180
Validation prc-auc = 0.388263
Epoch 181
Validation prc-auc = 0.369650
Epoch 182
Validation prc-auc = 0.293996
Epoch 183
Validation prc-auc = 0.288023
Epoch 184
Loss = 3.2987e-02, PNorm = 25.6814, GNorm = 0.3182, lr_0 = 7.3855e-04
Validation prc-auc = 0.277960
Epoch 185
Validation prc-auc = 0.273273
Epoch 186
Validation prc-auc = 0.352384
Epoch 187
Validation prc-auc = 0.381334
Epoch 188
Validation prc-auc = 0.399034
Epoch 189
Loss = 3.3420e-02, PNorm = 25.7549, GNorm = 0.8202, lr_0 = 7.3224e-04
Validation prc-auc = 0.408386
Epoch 190
Validation prc-auc = 0.409589
Epoch 191
Validation prc-auc = 0.400159
Epoch 192
Validation prc-auc = 0.384276
Epoch 193
Validation prc-auc = 0.383175
Epoch 194
Loss = 1.2456e-02, PNorm = 25.8258, GNorm = 0.2195, lr_0 = 7.2598e-04
Validation prc-auc = 0.379997
Epoch 195
Validation prc-auc = 0.365091
Epoch 196
Validation prc-auc = 0.378869
Epoch 197
Validation prc-auc = 0.382427
Epoch 198
Validation prc-auc = 0.372705
Epoch 199
Loss = 2.7023e-02, PNorm = 25.8897, GNorm = 0.7737, lr_0 = 7.1977e-04
Validation prc-auc = 0.358695
Epoch 200
Validation prc-auc = 0.315257
Epoch 201
Validation prc-auc = 0.250139
Epoch 202
Validation prc-auc = 0.335975
Epoch 203
Validation prc-auc = 0.338314
Epoch 204
Loss = 6.6459e-02, PNorm = 25.9690, GNorm = 2.0674, lr_0 = 7.1362e-04
Validation prc-auc = 0.361416
Epoch 205
Validation prc-auc = 0.366889
Epoch 206
Validation prc-auc = 0.357253
Epoch 207
Validation prc-auc = 0.363822
Epoch 208
Validation prc-auc = 0.366257
Epoch 209
Loss = 1.6149e-02, PNorm = 26.0509, GNorm = 0.4532, lr_0 = 7.0752e-04
Validation prc-auc = 0.379404
Epoch 210
Validation prc-auc = 0.382790
Epoch 211
Validation prc-auc = 0.410247
Epoch 212
Validation prc-auc = 0.407038
Epoch 213
Validation prc-auc = 0.403953
Epoch 214
Loss = 2.0648e-02, PNorm = 26.1221, GNorm = 0.8401, lr_0 = 7.0147e-04
Validation prc-auc = 0.411683
Epoch 215
Validation prc-auc = 0.400098
Epoch 216
Validation prc-auc = 0.404565
Epoch 217
Validation prc-auc = 0.390700
Epoch 218
Validation prc-auc = 0.382625
Epoch 219
Loss = 2.7372e-02, PNorm = 26.1839, GNorm = 0.8392, lr_0 = 6.9548e-04
Validation prc-auc = 0.373245
Epoch 220
Validation prc-auc = 0.356068
Epoch 221
Validation prc-auc = 0.364626
Epoch 222
Validation prc-auc = 0.365275
Epoch 223
Validation prc-auc = 0.363267
Epoch 224
Loss = 1.7657e-02, PNorm = 26.2323, GNorm = 0.4139, lr_0 = 6.8953e-04
Validation prc-auc = 0.382561
Epoch 225
Validation prc-auc = 0.377901
Epoch 226
Validation prc-auc = 0.372658
Epoch 227
Validation prc-auc = 0.375053
Epoch 228
Validation prc-auc = 0.373899
Epoch 229
Loss = 8.4913e-03, PNorm = 26.2823, GNorm = 0.0886, lr_0 = 6.8364e-04
Validation prc-auc = 0.371425
Epoch 230
Validation prc-auc = 0.376473
Epoch 231
Validation prc-auc = 0.384075
Epoch 232
Validation prc-auc = 0.397611
Epoch 233
Validation prc-auc = 0.406757
Epoch 234
Loss = 1.5941e-02, PNorm = 26.3350, GNorm = 0.5413, lr_0 = 6.7779e-04
Validation prc-auc = 0.412476
Epoch 235
Validation prc-auc = 0.428346
Epoch 236
Validation prc-auc = 0.436464
Epoch 237
Validation prc-auc = 0.427600
Epoch 238
Validation prc-auc = 0.407037
Epoch 239
Loss = 3.2168e-02, PNorm = 26.3802, GNorm = 0.5180, lr_0 = 6.7200e-04
Validation prc-auc = 0.394625
Epoch 240
Validation prc-auc = 0.387072
Epoch 241
Validation prc-auc = 0.382220
Epoch 242
Validation prc-auc = 0.357450
Epoch 243
Validation prc-auc = 0.356865
Epoch 244
Loss = 1.0500e-02, PNorm = 26.4275, GNorm = 0.1446, lr_0 = 6.6625e-04
Validation prc-auc = 0.351995
Epoch 245
Validation prc-auc = 0.352886
Epoch 246
Validation prc-auc = 0.358315
Epoch 247
Validation prc-auc = 0.380006
Epoch 248
Validation prc-auc = 0.379799
Epoch 249
Loss = 2.6330e-02, PNorm = 26.4757, GNorm = 0.6545, lr_0 = 6.6056e-04
Validation prc-auc = 0.379471
Epoch 250
Validation prc-auc = 0.382959
Epoch 251
Validation prc-auc = 0.379860
Epoch 252
Validation prc-auc = 0.384560
Epoch 253
Validation prc-auc = 0.395324
Epoch 254
Loss = 1.5519e-02, PNorm = 26.5241, GNorm = 0.1137, lr_0 = 6.5491e-04
Validation prc-auc = 0.391864
Epoch 255
Validation prc-auc = 0.394226
Epoch 256
Validation prc-auc = 0.395815
Epoch 257
Validation prc-auc = 0.405541
Epoch 258
Validation prc-auc = 0.408652
Epoch 259
Loss = 5.8106e-03, PNorm = 26.5646, GNorm = 0.0444, lr_0 = 6.4931e-04
Validation prc-auc = 0.411600
Epoch 260
Validation prc-auc = 0.407536
Epoch 261
Validation prc-auc = 0.400497
Epoch 262
Validation prc-auc = 0.396022
Epoch 263
Validation prc-auc = 0.389258
Epoch 264
Loss = 1.1636e-02, PNorm = 26.6088, GNorm = 0.4537, lr_0 = 6.4376e-04
Validation prc-auc = 0.387916
Epoch 265
Validation prc-auc = 0.391411
Epoch 266
Validation prc-auc = 0.393487
Epoch 267
Validation prc-auc = 0.397484
Epoch 268
Validation prc-auc = 0.403020
Epoch 269
Loss = 3.0786e-02, PNorm = 26.6576, GNorm = 1.3135, lr_0 = 6.3826e-04
Validation prc-auc = 0.403102
Epoch 270
Validation prc-auc = 0.402576
Epoch 271
Validation prc-auc = 0.407116
Epoch 272
Validation prc-auc = 0.405795
Epoch 273
Validation prc-auc = 0.404034
Epoch 274
Loss = 2.1776e-02, PNorm = 26.7052, GNorm = 0.7564, lr_0 = 6.3280e-04
Validation prc-auc = 0.402287
Epoch 275
Validation prc-auc = 0.410405
Epoch 276
Validation prc-auc = 0.420566
Epoch 277
Validation prc-auc = 0.420901
Epoch 278
Validation prc-auc = 0.421410
Epoch 279
Loss = 6.9850e-03, PNorm = 26.7589, GNorm = 0.2517, lr_0 = 6.2739e-04
Validation prc-auc = 0.421688
Epoch 280
Validation prc-auc = 0.417337
Epoch 281
Validation prc-auc = 0.392877
Epoch 282
Validation prc-auc = 0.386609
Epoch 283
Validation prc-auc = 0.377203
Epoch 284
Loss = 1.2539e-02, PNorm = 26.7986, GNorm = 0.1554, lr_0 = 6.2203e-04
Validation prc-auc = 0.377767
Epoch 285
Validation prc-auc = 0.375662
Epoch 286
Validation prc-auc = 0.376099
Epoch 287
Validation prc-auc = 0.379247
Epoch 288
Validation prc-auc = 0.384449
Epoch 289
Loss = 7.2521e-03, PNorm = 26.8332, GNorm = 0.1205, lr_0 = 6.1671e-04
Validation prc-auc = 0.385758
Epoch 290
Validation prc-auc = 0.388329
Epoch 291
Validation prc-auc = 0.388257
Epoch 292
Validation prc-auc = 0.389238
Epoch 293
Validation prc-auc = 0.391403
Epoch 294
Loss = 1.4406e-02, PNorm = 26.8624, GNorm = 0.2641, lr_0 = 6.1144e-04
Validation prc-auc = 0.390914
Epoch 295
Validation prc-auc = 0.391756
Epoch 296
Validation prc-auc = 0.391760
Epoch 297
Validation prc-auc = 0.388522
Epoch 298
Validation prc-auc = 0.387574
Epoch 299
Loss = 1.3538e-02, PNorm = 26.8908, GNorm = 0.2061, lr_0 = 6.0621e-04
Validation prc-auc = 0.389466
Model 0 best validation prc-auc = 0.477718 on epoch 106
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.405092
Ensemble test prc-auc = 0.405092
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.405235
Epoch 1
Validation prc-auc = 0.489513
Epoch 2
Validation prc-auc = 0.511754
Epoch 3
Validation prc-auc = 0.512097
Epoch 4
Loss = 5.2033e-01, PNorm = 22.4139, GNorm = 2.2887, lr_0 = 6.5000e-04
Validation prc-auc = 0.486185
Epoch 5
Validation prc-auc = 0.456384
Epoch 6
Validation prc-auc = 0.374977
Epoch 7
Validation prc-auc = 0.378850
Epoch 8
Validation prc-auc = 0.387385
Epoch 9
Loss = 4.0440e-01, PNorm = 22.5028, GNorm = 3.2837, lr_0 = 9.9743e-04
Validation prc-auc = 0.332805
Epoch 10
Validation prc-auc = 0.376975
Epoch 11
Validation prc-auc = 0.389133
Epoch 12
Validation prc-auc = 0.436034
Epoch 13
Validation prc-auc = 0.421417
Epoch 14
Loss = 2.9415e-01, PNorm = 22.6258, GNorm = 2.0380, lr_0 = 9.8890e-04
Validation prc-auc = 0.441033
Epoch 15
Validation prc-auc = 0.461068
Epoch 16
Validation prc-auc = 0.470461
Epoch 17
Validation prc-auc = 0.473137
Epoch 18
Validation prc-auc = 0.423781
Epoch 19
Loss = 1.8755e-01, PNorm = 22.7494, GNorm = 2.1964, lr_0 = 9.8045e-04
Validation prc-auc = 0.391226
Epoch 20
Validation prc-auc = 0.372124
Epoch 21
Validation prc-auc = 0.387987
Epoch 22
Validation prc-auc = 0.392267
Epoch 23
Validation prc-auc = 0.413179
Epoch 24
Loss = 2.5820e-01, PNorm = 22.8600, GNorm = 2.2819, lr_0 = 9.7207e-04
Validation prc-auc = 0.379026
Epoch 25
Validation prc-auc = 0.354228
Epoch 26
Validation prc-auc = 0.352009
Epoch 27
Validation prc-auc = 0.360000
Epoch 28
Validation prc-auc = 0.336797
Epoch 29
Loss = 1.4899e-01, PNorm = 22.9710, GNorm = 1.1882, lr_0 = 9.6376e-04
Validation prc-auc = 0.350344
Epoch 30
Validation prc-auc = 0.343765
Epoch 31
Validation prc-auc = 0.337637
Epoch 32
Validation prc-auc = 0.356585
Epoch 33
Validation prc-auc = 0.371211
Epoch 34
Loss = 1.6441e-01, PNorm = 23.0688, GNorm = 1.4271, lr_0 = 9.5552e-04
Validation prc-auc = 0.367378
Epoch 35
Validation prc-auc = 0.350153
Epoch 36
Validation prc-auc = 0.393668
Epoch 37
Validation prc-auc = 0.408553
Epoch 38
Validation prc-auc = 0.407710
Epoch 39
Loss = 1.0177e-01, PNorm = 23.1673, GNorm = 0.7295, lr_0 = 9.4735e-04
Validation prc-auc = 0.400485
Epoch 40
Validation prc-auc = 0.417042
Epoch 41
Validation prc-auc = 0.414490
Epoch 42
Validation prc-auc = 0.395459
Epoch 43
Validation prc-auc = 0.397534
Epoch 44
Loss = 1.9608e-01, PNorm = 23.2585, GNorm = 1.5432, lr_0 = 9.3925e-04
Validation prc-auc = 0.380325
Epoch 45
Validation prc-auc = 0.375307
Epoch 46
Validation prc-auc = 0.341899
Epoch 47
Validation prc-auc = 0.307675
Epoch 48
Validation prc-auc = 0.314708
Epoch 49
Loss = 1.0715e-01, PNorm = 23.3527, GNorm = 0.8180, lr_0 = 9.3122e-04
Validation prc-auc = 0.339330
Epoch 50
Validation prc-auc = 0.392129
Epoch 51
Validation prc-auc = 0.402582
Epoch 52
Validation prc-auc = 0.421474
Epoch 53
Validation prc-auc = 0.390539
Epoch 54
Loss = 6.1624e-02, PNorm = 23.4486, GNorm = 0.6316, lr_0 = 9.2326e-04
Validation prc-auc = 0.385531
Epoch 55
Validation prc-auc = 0.381877
Epoch 56
Validation prc-auc = 0.396241
Epoch 57
Validation prc-auc = 0.390818
Epoch 58
Validation prc-auc = 0.376043
Epoch 59
Loss = 1.2350e-01, PNorm = 23.5419, GNorm = 1.0772, lr_0 = 9.1537e-04
Validation prc-auc = 0.378403
Epoch 60
Validation prc-auc = 0.384584
Epoch 61
Validation prc-auc = 0.384208
Epoch 62
Validation prc-auc = 0.403660
Epoch 63
Validation prc-auc = 0.409830
Epoch 64
Loss = 8.3186e-02, PNorm = 23.6472, GNorm = 0.9351, lr_0 = 9.0754e-04
Validation prc-auc = 0.407374
Epoch 65
Validation prc-auc = 0.405374
Epoch 66
Validation prc-auc = 0.372934
Epoch 67
Validation prc-auc = 0.353107
Epoch 68
Validation prc-auc = 0.335705
Epoch 69
Loss = 1.2763e-01, PNorm = 23.7492, GNorm = 0.8655, lr_0 = 8.9978e-04
Validation prc-auc = 0.303949
Epoch 70
Validation prc-auc = 0.318565
Epoch 71
Validation prc-auc = 0.338504
Epoch 72
Validation prc-auc = 0.346002
Epoch 73
Validation prc-auc = 0.405900
Epoch 74
Loss = 7.3281e-02, PNorm = 23.8542, GNorm = 1.0396, lr_0 = 8.9209e-04
Validation prc-auc = 0.424091
Epoch 75
Validation prc-auc = 0.425891
Epoch 76
Validation prc-auc = 0.399980
Epoch 77
Validation prc-auc = 0.370450
Epoch 78
Validation prc-auc = 0.333166
Epoch 79
Loss = 6.8987e-02, PNorm = 23.9549, GNorm = 0.9135, lr_0 = 8.8447e-04
Validation prc-auc = 0.328305
Epoch 80
Validation prc-auc = 0.334921
Epoch 81
Validation prc-auc = 0.344429
Epoch 82
Validation prc-auc = 0.376818
Epoch 83
Validation prc-auc = 0.380735
Epoch 84
Loss = 6.6309e-02, PNorm = 24.0466, GNorm = 1.0885, lr_0 = 8.7691e-04
Validation prc-auc = 0.388512
Epoch 85
Validation prc-auc = 0.431664
Epoch 86
Validation prc-auc = 0.446051
Epoch 87
Validation prc-auc = 0.445398
Epoch 88
Validation prc-auc = 0.437989
Epoch 89
Loss = 8.2991e-02, PNorm = 24.1290, GNorm = 0.9280, lr_0 = 8.6941e-04
Validation prc-auc = 0.400892
Epoch 90
Validation prc-auc = 0.392836
Epoch 91
Validation prc-auc = 0.374696
Epoch 92
Validation prc-auc = 0.365558
Epoch 93
Validation prc-auc = 0.353112
Epoch 94
Loss = 5.8625e-02, PNorm = 24.2104, GNorm = 0.4265, lr_0 = 8.6198e-04
Validation prc-auc = 0.356799
Epoch 95
Validation prc-auc = 0.387085
Epoch 96
Validation prc-auc = 0.392302
Epoch 97
Validation prc-auc = 0.408835
Epoch 98
Validation prc-auc = 0.414630
Epoch 99
Loss = 8.7896e-02, PNorm = 24.2893, GNorm = 1.3332, lr_0 = 8.5461e-04
Validation prc-auc = 0.409761
Epoch 100
Validation prc-auc = 0.420058
Epoch 101
Validation prc-auc = 0.419340
Epoch 102
Validation prc-auc = 0.417267
Epoch 103
Validation prc-auc = 0.394426
Epoch 104
Loss = 3.6069e-02, PNorm = 24.3768, GNorm = 0.3649, lr_0 = 8.4730e-04
Validation prc-auc = 0.379797
Epoch 105
Validation prc-auc = 0.387053
Epoch 106
Validation prc-auc = 0.381708
Epoch 107
Validation prc-auc = 0.378469
Epoch 108
Validation prc-auc = 0.382720
Epoch 109
Loss = 5.4874e-02, PNorm = 24.4674, GNorm = 0.6093, lr_0 = 8.4006e-04
Validation prc-auc = 0.390516
Epoch 110
Validation prc-auc = 0.392915
Epoch 111
Validation prc-auc = 0.399778
Epoch 112
Validation prc-auc = 0.402669
Epoch 113
Validation prc-auc = 0.383074
Epoch 114
Loss = 4.9330e-02, PNorm = 24.5568, GNorm = 0.4502, lr_0 = 8.3288e-04
Validation prc-auc = 0.380607
Epoch 115
Validation prc-auc = 0.383464
Epoch 116
Validation prc-auc = 0.402178
Epoch 117
Validation prc-auc = 0.411441
Epoch 118
Validation prc-auc = 0.394820
Epoch 119
Loss = 2.8534e-02, PNorm = 24.6458, GNorm = 0.3855, lr_0 = 8.2576e-04
Validation prc-auc = 0.392534
Epoch 120
Validation prc-auc = 0.405494
Epoch 121
Validation prc-auc = 0.399236
Epoch 122
Validation prc-auc = 0.403347
Epoch 123
Validation prc-auc = 0.402187
Epoch 124
Loss = 2.0550e-01, PNorm = 24.7278, GNorm = 0.8717, lr_0 = 8.1870e-04
Validation prc-auc = 0.396739
Epoch 125
Validation prc-auc = 0.369815
Epoch 126
Validation prc-auc = 0.367073
Epoch 127
Validation prc-auc = 0.369670
Epoch 128
Validation prc-auc = 0.391093
Epoch 129
Loss = 8.1068e-02, PNorm = 24.8110, GNorm = 0.5328, lr_0 = 8.1170e-04
Validation prc-auc = 0.412361
Epoch 130
Validation prc-auc = 0.429688
Epoch 131
Validation prc-auc = 0.449189
Epoch 132
Validation prc-auc = 0.449098
Epoch 133
Validation prc-auc = 0.439328
Epoch 134
Loss = 4.9535e-02, PNorm = 24.8888, GNorm = 1.0741, lr_0 = 8.0476e-04
Validation prc-auc = 0.394227
Epoch 135
Validation prc-auc = 0.390833
Epoch 136
Validation prc-auc = 0.374662
Epoch 137
Validation prc-auc = 0.342212
Epoch 138
Validation prc-auc = 0.339587
Epoch 139
Loss = 3.5928e-02, PNorm = 24.9634, GNorm = 0.5379, lr_0 = 7.9788e-04
Validation prc-auc = 0.340736
Epoch 140
Validation prc-auc = 0.350419
Epoch 141
Validation prc-auc = 0.357433
Epoch 142
Validation prc-auc = 0.355428
Epoch 143
Validation prc-auc = 0.350891
Epoch 144
Loss = 4.5291e-02, PNorm = 25.0323, GNorm = 1.0598, lr_0 = 7.9106e-04
Validation prc-auc = 0.350208
Epoch 145
Validation prc-auc = 0.347096
Epoch 146
Validation prc-auc = 0.372857
Epoch 147
Validation prc-auc = 0.381047
Epoch 148
Validation prc-auc = 0.375220
Epoch 149
Loss = 1.6000e-02, PNorm = 25.1109, GNorm = 0.4172, lr_0 = 7.8430e-04
Validation prc-auc = 0.366462
Epoch 150
Validation prc-auc = 0.375938
Epoch 151
Validation prc-auc = 0.377248
Epoch 152
Validation prc-auc = 0.380237
Epoch 153
Validation prc-auc = 0.372390
Epoch 154
Loss = 1.0355e-01, PNorm = 25.1834, GNorm = 1.6598, lr_0 = 7.7759e-04
Validation prc-auc = 0.380000
Epoch 155
Validation prc-auc = 0.378931
Epoch 156
Validation prc-auc = 0.371761
Epoch 157
Validation prc-auc = 0.370150
Epoch 158
Validation prc-auc = 0.366121
Epoch 159
Loss = 1.2300e-01, PNorm = 25.2591, GNorm = 2.6359, lr_0 = 7.7095e-04
Validation prc-auc = 0.368456
Epoch 160
Validation prc-auc = 0.378975
Epoch 161
Validation prc-auc = 0.388341
Epoch 162
Validation prc-auc = 0.378609
Epoch 163
Validation prc-auc = 0.373013
Epoch 164
Loss = 5.6238e-02, PNorm = 25.3457, GNorm = 0.3974, lr_0 = 7.6436e-04
Validation prc-auc = 0.368968
Epoch 165
Validation prc-auc = 0.348218
Epoch 166
Validation prc-auc = 0.275001
Epoch 167
Validation prc-auc = 0.272663
Epoch 168
Validation prc-auc = 0.277072
Epoch 169
Loss = 5.8415e-02, PNorm = 25.4308, GNorm = 1.3507, lr_0 = 7.5782e-04
Validation prc-auc = 0.281967
Epoch 170
Validation prc-auc = 0.285900
Epoch 171
Validation prc-auc = 0.372814
Epoch 172
Validation prc-auc = 0.408804
Epoch 173
Validation prc-auc = 0.414533
Epoch 174
Loss = 1.1539e-01, PNorm = 25.5172, GNorm = 2.3694, lr_0 = 7.5134e-04
Validation prc-auc = 0.414476
Epoch 175
Validation prc-auc = 0.408459
Epoch 176
Validation prc-auc = 0.409265
Epoch 177
Validation prc-auc = 0.401938
Epoch 178
Validation prc-auc = 0.389855
Epoch 179
Loss = 8.8943e-02, PNorm = 25.5951, GNorm = 1.9735, lr_0 = 7.4492e-04
Validation prc-auc = 0.387285
Epoch 180
Validation prc-auc = 0.375056
Epoch 181
Validation prc-auc = 0.350852
Epoch 182
Validation prc-auc = 0.348343
Epoch 183
Validation prc-auc = 0.367536
Epoch 184
Loss = 2.6904e-02, PNorm = 25.6803, GNorm = 0.2366, lr_0 = 7.3855e-04
Validation prc-auc = 0.370412
Epoch 185
Validation prc-auc = 0.379767
Epoch 186
Validation prc-auc = 0.386190
Epoch 187
Validation prc-auc = 0.371011
Epoch 188
Validation prc-auc = 0.376473
Epoch 189
Loss = 1.6716e-02, PNorm = 25.7611, GNorm = 0.4220, lr_0 = 7.3224e-04
Validation prc-auc = 0.374860
Epoch 190
Validation prc-auc = 0.374673
Epoch 191
Validation prc-auc = 0.386761
Epoch 192
Validation prc-auc = 0.384327
Epoch 193
Validation prc-auc = 0.381641
Epoch 194
Loss = 2.3996e-02, PNorm = 25.8287, GNorm = 0.3177, lr_0 = 7.2598e-04
Validation prc-auc = 0.380875
Epoch 195
Validation prc-auc = 0.384831
Epoch 196
Validation prc-auc = 0.391057
Epoch 197
Validation prc-auc = 0.402507
Epoch 198
Validation prc-auc = 0.404857
Epoch 199
Loss = 5.3237e-02, PNorm = 25.8939, GNorm = 0.1140, lr_0 = 7.1977e-04
Validation prc-auc = 0.428111
Epoch 200
Validation prc-auc = 0.429535
Epoch 201
Validation prc-auc = 0.427559
Epoch 202
Validation prc-auc = 0.428201
Epoch 203
Validation prc-auc = 0.400028
Epoch 204
Loss = 2.2625e-02, PNorm = 25.9564, GNorm = 1.0831, lr_0 = 7.1362e-04
Validation prc-auc = 0.379636
Epoch 205
Validation prc-auc = 0.362707
Epoch 206
Validation prc-auc = 0.318625
Epoch 207
Validation prc-auc = 0.260081
Epoch 208
Validation prc-auc = 0.259273
Epoch 209
Loss = 4.4142e-02, PNorm = 26.0272, GNorm = 0.8352, lr_0 = 7.0752e-04
Validation prc-auc = 0.262803
Epoch 210
Validation prc-auc = 0.344007
Epoch 211
Validation prc-auc = 0.355552
Epoch 212
Validation prc-auc = 0.364545
Epoch 213
Validation prc-auc = 0.378128
Epoch 214
Loss = 2.9486e-02, PNorm = 26.0909, GNorm = 0.6238, lr_0 = 7.0147e-04
Validation prc-auc = 0.373512
Epoch 215
Validation prc-auc = 0.379578
Epoch 216
Validation prc-auc = 0.389731
Epoch 217
Validation prc-auc = 0.389171
Epoch 218
Validation prc-auc = 0.410071
Epoch 219
Loss = 2.1321e-02, PNorm = 26.1443, GNorm = 0.6385, lr_0 = 6.9548e-04
Validation prc-auc = 0.405980
Epoch 220
Validation prc-auc = 0.407503
Epoch 221
Validation prc-auc = 0.407426
Epoch 222
Validation prc-auc = 0.412561
Epoch 223
Validation prc-auc = 0.420256
Epoch 224
Loss = 7.7920e-03, PNorm = 26.1936, GNorm = 0.0766, lr_0 = 6.8953e-04
Validation prc-auc = 0.435082
Epoch 225
Validation prc-auc = 0.439489
Epoch 226
Validation prc-auc = 0.439378
Epoch 227
Validation prc-auc = 0.436968
Epoch 228
Validation prc-auc = 0.437931
Epoch 229
Loss = 2.6561e-02, PNorm = 26.2386, GNorm = 0.3392, lr_0 = 6.8364e-04
Validation prc-auc = 0.427764
Epoch 230
Validation prc-auc = 0.407822
Epoch 231
Validation prc-auc = 0.397498
Epoch 232
Validation prc-auc = 0.389191
Epoch 233
Validation prc-auc = 0.382341
Epoch 234
Loss = 2.4670e-02, PNorm = 26.2828, GNorm = 1.3546, lr_0 = 6.7779e-04
Validation prc-auc = 0.374818
Epoch 235
Validation prc-auc = 0.373273
Epoch 236
Validation prc-auc = 0.376085
Epoch 237
Validation prc-auc = 0.387115
Epoch 238
Validation prc-auc = 0.391539
Epoch 239
Loss = 3.4495e-02, PNorm = 26.3315, GNorm = 0.7500, lr_0 = 6.7200e-04
Validation prc-auc = 0.393592
Epoch 240
Validation prc-auc = 0.389025
Epoch 241
Validation prc-auc = 0.374235
Epoch 242
Validation prc-auc = 0.372803
Epoch 243
Validation prc-auc = 0.368651
Epoch 244
Loss = 5.8960e-02, PNorm = 26.3829, GNorm = 1.0101, lr_0 = 6.6625e-04
Validation prc-auc = 0.375022
Epoch 245
Validation prc-auc = 0.384410
Epoch 246
Validation prc-auc = 0.391602
Epoch 247
Validation prc-auc = 0.399968
Epoch 248
Validation prc-auc = 0.401212
Epoch 249
Loss = 3.7915e-02, PNorm = 26.4340, GNorm = 1.1976, lr_0 = 6.6056e-04
Validation prc-auc = 0.396538
Epoch 250
Validation prc-auc = 0.392997
Epoch 251
Validation prc-auc = 0.389936
Epoch 252
Validation prc-auc = 0.392268
Epoch 253
Validation prc-auc = 0.396060
Epoch 254
Loss = 1.4770e-02, PNorm = 26.4831, GNorm = 0.4029, lr_0 = 6.5491e-04
Validation prc-auc = 0.413796
Epoch 255
Validation prc-auc = 0.424367
Epoch 256
Validation prc-auc = 0.430459
Epoch 257
Validation prc-auc = 0.437185
Epoch 258
Validation prc-auc = 0.439074
Epoch 259
Loss = 3.4830e-02, PNorm = 26.5409, GNorm = 0.8439, lr_0 = 6.4931e-04
Validation prc-auc = 0.438613
Epoch 260
Validation prc-auc = 0.435901
Epoch 261
Validation prc-auc = 0.433073
Epoch 262
Validation prc-auc = 0.418960
Epoch 263
Validation prc-auc = 0.414640
Epoch 264
Loss = 8.1212e-02, PNorm = 26.5915, GNorm = 0.8198, lr_0 = 6.4376e-04
Validation prc-auc = 0.417051
Epoch 265
Validation prc-auc = 0.414799
Epoch 266
Validation prc-auc = 0.414382
Epoch 267
Validation prc-auc = 0.412693
Epoch 268
Validation prc-auc = 0.412151
Epoch 269
Loss = 1.6940e-02, PNorm = 26.6336, GNorm = 0.7737, lr_0 = 6.3826e-04
Validation prc-auc = 0.411075
Epoch 270
Validation prc-auc = 0.415476
Epoch 271
Validation prc-auc = 0.417194
Epoch 272
Validation prc-auc = 0.417656
Epoch 273
Validation prc-auc = 0.417029
Epoch 274
Loss = 1.0445e-02, PNorm = 26.6745, GNorm = 0.0785, lr_0 = 6.3280e-04
Validation prc-auc = 0.428832
Epoch 275
Validation prc-auc = 0.431509
Epoch 276
Validation prc-auc = 0.417526
Epoch 277
Validation prc-auc = 0.415510
Epoch 278
Validation prc-auc = 0.411807
Epoch 279
Loss = 2.3792e-02, PNorm = 26.7150, GNorm = 0.3279, lr_0 = 6.2739e-04
Validation prc-auc = 0.412460
Epoch 280
Validation prc-auc = 0.403574
Epoch 281
Validation prc-auc = 0.395255
Epoch 282
Validation prc-auc = 0.389423
Epoch 283
Validation prc-auc = 0.383138
Epoch 284
Loss = 4.0703e-02, PNorm = 26.7586, GNorm = 1.7729, lr_0 = 6.2203e-04
Validation prc-auc = 0.363900
Epoch 285
Validation prc-auc = 0.370106
Epoch 286
Validation prc-auc = 0.378422
Epoch 287
Validation prc-auc = 0.388255
Epoch 288
Validation prc-auc = 0.393313
Epoch 289
Loss = 1.4782e-02, PNorm = 26.8043, GNorm = 0.0769, lr_0 = 6.1671e-04
Validation prc-auc = 0.397715
Epoch 290
Validation prc-auc = 0.393781
Epoch 291
Validation prc-auc = 0.377371
Epoch 292
Validation prc-auc = 0.363064
Epoch 293
Validation prc-auc = 0.355186
Epoch 294
Loss = 1.5645e-02, PNorm = 26.8473, GNorm = 0.4265, lr_0 = 6.1144e-04
Validation prc-auc = 0.347271
Epoch 295
Validation prc-auc = 0.371220
Epoch 296
Validation prc-auc = 0.375647
Epoch 297
Validation prc-auc = 0.381407
Epoch 298
Validation prc-auc = 0.394162
Epoch 299
Loss = 7.2928e-03, PNorm = 26.8890, GNorm = 0.1583, lr_0 = 6.0621e-04
Validation prc-auc = 0.408428
Model 0 best validation prc-auc = 0.512097 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.486776
Ensemble test prc-auc = 0.486776
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.174416
Epoch 1
Validation prc-auc = 0.451033
Epoch 2
Validation prc-auc = 0.404442
Epoch 3
Validation prc-auc = 0.389691
Epoch 4
Loss = 5.5907e-01, PNorm = 22.4122, GNorm = 2.3598, lr_0 = 6.5000e-04
Validation prc-auc = 0.384028
Epoch 5
Validation prc-auc = 0.392217
Epoch 6
Validation prc-auc = 0.362935
Epoch 7
Validation prc-auc = 0.338242
Epoch 8
Validation prc-auc = 0.319086
Epoch 9
Loss = 2.8964e-01, PNorm = 22.4999, GNorm = 2.2712, lr_0 = 9.9743e-04
Validation prc-auc = 0.291826
Epoch 10
Validation prc-auc = 0.303967
Epoch 11
Validation prc-auc = 0.384943
Epoch 12
Validation prc-auc = 0.361944
Epoch 13
Validation prc-auc = 0.366362
Epoch 14
Loss = 2.3839e-01, PNorm = 22.6211, GNorm = 1.1992, lr_0 = 9.8890e-04
Validation prc-auc = 0.346322
Epoch 15
Validation prc-auc = 0.341452
Epoch 16
Validation prc-auc = 0.348788
Epoch 17
Validation prc-auc = 0.337555
Epoch 18
Validation prc-auc = 0.318252
Epoch 19
Loss = 2.3316e-01, PNorm = 22.7473, GNorm = 1.2742, lr_0 = 9.8045e-04
Validation prc-auc = 0.326439
Epoch 20
Validation prc-auc = 0.335263
Epoch 21
Validation prc-auc = 0.345726
Epoch 22
Validation prc-auc = 0.382420
Epoch 23
Validation prc-auc = 0.401707
Epoch 24
Loss = 2.2530e-01, PNorm = 22.8577, GNorm = 3.3064, lr_0 = 9.7207e-04
Validation prc-auc = 0.409050
Epoch 25
Validation prc-auc = 0.396420
Epoch 26
Validation prc-auc = 0.394111
Epoch 27
Validation prc-auc = 0.415928
Epoch 28
Validation prc-auc = 0.410440
Epoch 29
Loss = 2.4316e-01, PNorm = 22.9635, GNorm = 2.7085, lr_0 = 9.6376e-04
Validation prc-auc = 0.392804
Epoch 30
Validation prc-auc = 0.340939
Epoch 31
Validation prc-auc = 0.314651
Epoch 32
Validation prc-auc = 0.318996
Epoch 33
Validation prc-auc = 0.325947
Epoch 34
Loss = 1.7235e-01, PNorm = 23.0731, GNorm = 1.2718, lr_0 = 9.5552e-04
Validation prc-auc = 0.375492
Epoch 35
Validation prc-auc = 0.389316
Epoch 36
Validation prc-auc = 0.412758
Epoch 37
Validation prc-auc = 0.424662
Epoch 38
Validation prc-auc = 0.415136
Epoch 39
Loss = 1.4284e-01, PNorm = 23.1773, GNorm = 1.0348, lr_0 = 9.4735e-04
Validation prc-auc = 0.417309
Epoch 40
Validation prc-auc = 0.393852
Epoch 41
Validation prc-auc = 0.382752
Epoch 42
Validation prc-auc = 0.370426
Epoch 43
Validation prc-auc = 0.340064
Epoch 44
Loss = 1.0601e-01, PNorm = 23.2741, GNorm = 0.7885, lr_0 = 9.3925e-04
Validation prc-auc = 0.361923
Epoch 45
Validation prc-auc = 0.373367
Epoch 46
Validation prc-auc = 0.413232
Epoch 47
Validation prc-auc = 0.410394
Epoch 48
Validation prc-auc = 0.401655
Epoch 49
Loss = 1.5466e-01, PNorm = 23.3665, GNorm = 1.1076, lr_0 = 9.3122e-04
Validation prc-auc = 0.405987
Epoch 50
Validation prc-auc = 0.362924
Epoch 51
Validation prc-auc = 0.362186
Epoch 52
Validation prc-auc = 0.362992
Epoch 53
Validation prc-auc = 0.369839
Epoch 54
Loss = 9.5223e-02, PNorm = 23.4568, GNorm = 1.2883, lr_0 = 9.2326e-04
Validation prc-auc = 0.368412
Epoch 55
Validation prc-auc = 0.373583
Epoch 56
Validation prc-auc = 0.375486
Epoch 57
Validation prc-auc = 0.365783
Epoch 58
Validation prc-auc = 0.371233
Epoch 59
Loss = 1.9663e-01, PNorm = 23.5547, GNorm = 2.9316, lr_0 = 9.1537e-04
Validation prc-auc = 0.352074
Epoch 60
Validation prc-auc = 0.334733
Epoch 61
Validation prc-auc = 0.328743
Epoch 62
Validation prc-auc = 0.342590
Epoch 63
Validation prc-auc = 0.371503
Epoch 64
Loss = 7.6943e-02, PNorm = 23.6472, GNorm = 0.9180, lr_0 = 9.0754e-04
Validation prc-auc = 0.386628
Epoch 65
Validation prc-auc = 0.385120
Epoch 66
Validation prc-auc = 0.388224
Epoch 67
Validation prc-auc = 0.403023
Epoch 68
Validation prc-auc = 0.380005
Epoch 69
Loss = 5.7210e-02, PNorm = 23.7374, GNorm = 0.9209, lr_0 = 8.9978e-04
Validation prc-auc = 0.335898
Epoch 70
Validation prc-auc = 0.349717
Epoch 71
Validation prc-auc = 0.328015
Epoch 72
Validation prc-auc = 0.323874
Epoch 73
Validation prc-auc = 0.321467
Epoch 74
Loss = 9.3530e-02, PNorm = 23.8296, GNorm = 0.7289, lr_0 = 8.9209e-04
Validation prc-auc = 0.326319
Epoch 75
Validation prc-auc = 0.338887
Epoch 76
Validation prc-auc = 0.354922
Epoch 77
Validation prc-auc = 0.362034
Epoch 78
Validation prc-auc = 0.377682
Epoch 79
Loss = 6.6324e-02, PNorm = 23.9218, GNorm = 0.6900, lr_0 = 8.8447e-04
Validation prc-auc = 0.373935
Epoch 80
Validation prc-auc = 0.358896
Epoch 81
Validation prc-auc = 0.333443
Epoch 82
Validation prc-auc = 0.325903
Epoch 83
Validation prc-auc = 0.337916
Epoch 84
Loss = 1.7202e-01, PNorm = 24.0130, GNorm = 1.8669, lr_0 = 8.7691e-04
Validation prc-auc = 0.347699
Epoch 85
Validation prc-auc = 0.372785
Epoch 86
Validation prc-auc = 0.381824
Epoch 87
Validation prc-auc = 0.394922
Epoch 88
Validation prc-auc = 0.396874
Epoch 89
Loss = 7.2917e-02, PNorm = 24.1052, GNorm = 0.8700, lr_0 = 8.6941e-04
Validation prc-auc = 0.405914
Epoch 90
Validation prc-auc = 0.406717
Epoch 91
Validation prc-auc = 0.401208
Epoch 92
Validation prc-auc = 0.388079
Epoch 93
Validation prc-auc = 0.388486
Epoch 94
Loss = 2.6068e-02, PNorm = 24.2021, GNorm = 0.3261, lr_0 = 8.6198e-04
Validation prc-auc = 0.380023
Epoch 95
Validation prc-auc = 0.334989
Epoch 96
Validation prc-auc = 0.324027
Epoch 97
Validation prc-auc = 0.348982
Epoch 98
Validation prc-auc = 0.348906
Epoch 99
Loss = 6.5643e-02, PNorm = 24.3141, GNorm = 1.5436, lr_0 = 8.5461e-04
Validation prc-auc = 0.354836
Epoch 100
Validation prc-auc = 0.366723
Epoch 101
Validation prc-auc = 0.362351
Epoch 102
Validation prc-auc = 0.393761
Epoch 103
Validation prc-auc = 0.382095
Epoch 104
Loss = 5.6371e-02, PNorm = 24.4091, GNorm = 1.8292, lr_0 = 8.4730e-04
Validation prc-auc = 0.374458
Epoch 105
Validation prc-auc = 0.371727
Epoch 106
Validation prc-auc = 0.351378
Epoch 107
Validation prc-auc = 0.353012
Epoch 108
Validation prc-auc = 0.362587
Epoch 109
Loss = 8.9904e-02, PNorm = 24.4971, GNorm = 0.8141, lr_0 = 8.4006e-04
Validation prc-auc = 0.379280
Epoch 110
Validation prc-auc = 0.381153
Epoch 111
Validation prc-auc = 0.390428
Epoch 112
Validation prc-auc = 0.387728
Epoch 113
Validation prc-auc = 0.380589
Epoch 114
Loss = 5.2047e-02, PNorm = 24.5896, GNorm = 0.9672, lr_0 = 8.3288e-04
Validation prc-auc = 0.378243
Epoch 115
Validation prc-auc = 0.384414
Epoch 116
Validation prc-auc = 0.370714
Epoch 117
Validation prc-auc = 0.349830
Epoch 118
Validation prc-auc = 0.347118
Epoch 119
Loss = 1.0930e-01, PNorm = 24.6845, GNorm = 1.0875, lr_0 = 8.2576e-04
Validation prc-auc = 0.329569
Epoch 120
Validation prc-auc = 0.328895
Epoch 121
Validation prc-auc = 0.332656
Epoch 122
Validation prc-auc = 0.349330
Epoch 123
Validation prc-auc = 0.385166
Epoch 124
Loss = 4.2476e-02, PNorm = 24.7721, GNorm = 0.2169, lr_0 = 8.1870e-04
Validation prc-auc = 0.398204
Epoch 125
Validation prc-auc = 0.413256
Epoch 126
Validation prc-auc = 0.414094
Epoch 127
Validation prc-auc = 0.394791
Epoch 128
Validation prc-auc = 0.397188
Epoch 129
Loss = 1.9141e-02, PNorm = 24.8564, GNorm = 0.2078, lr_0 = 8.1170e-04
Validation prc-auc = 0.379888
Epoch 130
Validation prc-auc = 0.372472
Epoch 131
Validation prc-auc = 0.366760
Epoch 132
Validation prc-auc = 0.366396
Epoch 133
Validation prc-auc = 0.373465
Epoch 134
Loss = 4.8513e-02, PNorm = 24.9312, GNorm = 0.8658, lr_0 = 8.0476e-04
Validation prc-auc = 0.374442
Epoch 135
Validation prc-auc = 0.355930
Epoch 136
Validation prc-auc = 0.362224
Epoch 137
Validation prc-auc = 0.365723
Epoch 138
Validation prc-auc = 0.367183
Epoch 139
Loss = 5.4452e-02, PNorm = 25.0055, GNorm = 1.3594, lr_0 = 7.9788e-04
Validation prc-auc = 0.390261
Epoch 140
Validation prc-auc = 0.374359
Epoch 141
Validation prc-auc = 0.375693
Epoch 142
Validation prc-auc = 0.368331
Epoch 143
Validation prc-auc = 0.368930
Epoch 144
Loss = 3.8289e-02, PNorm = 25.0883, GNorm = 0.3548, lr_0 = 7.9106e-04
Validation prc-auc = 0.377192
Epoch 145
Validation prc-auc = 0.381616
Epoch 146
Validation prc-auc = 0.383910
Epoch 147
Validation prc-auc = 0.385156
Epoch 148
Validation prc-auc = 0.397568
Epoch 149
Loss = 5.2809e-02, PNorm = 25.1639, GNorm = 1.1204, lr_0 = 7.8430e-04
Validation prc-auc = 0.389255
Epoch 150
Validation prc-auc = 0.381620
Epoch 151
Validation prc-auc = 0.374209
Epoch 152
Validation prc-auc = 0.365108
Epoch 153
Validation prc-auc = 0.359942
Epoch 154
Loss = 2.7035e-02, PNorm = 25.2324, GNorm = 0.8048, lr_0 = 7.7759e-04
Validation prc-auc = 0.362720
Epoch 155
Validation prc-auc = 0.369941
Epoch 156
Validation prc-auc = 0.380069
Epoch 157
Validation prc-auc = 0.391075
Epoch 158
Validation prc-auc = 0.388285
Epoch 159
Loss = 2.4172e-02, PNorm = 25.2980, GNorm = 0.2386, lr_0 = 7.7095e-04
Validation prc-auc = 0.391774
Epoch 160
Validation prc-auc = 0.391782
Epoch 161
Validation prc-auc = 0.385527
Epoch 162
Validation prc-auc = 0.381913
Epoch 163
Validation prc-auc = 0.382144
Epoch 164
Loss = 6.8662e-02, PNorm = 25.3601, GNorm = 1.9376, lr_0 = 7.6436e-04
Validation prc-auc = 0.388839
Epoch 165
Validation prc-auc = 0.391334
Epoch 166
Validation prc-auc = 0.396710
Epoch 167
Validation prc-auc = 0.406366
Epoch 168
Validation prc-auc = 0.412083
Epoch 169
Loss = 2.9645e-02, PNorm = 25.4167, GNorm = 0.9063, lr_0 = 7.5782e-04
Validation prc-auc = 0.406324
Epoch 170
Validation prc-auc = 0.397543
Epoch 171
Validation prc-auc = 0.394217
Epoch 172
Validation prc-auc = 0.395323
Epoch 173
Validation prc-auc = 0.373403
Epoch 174
Loss = 3.9375e-02, PNorm = 25.4727, GNorm = 0.4907, lr_0 = 7.5134e-04
Validation prc-auc = 0.365163
Epoch 175
Validation prc-auc = 0.367541
Epoch 176
Validation prc-auc = 0.386521
Epoch 177
Validation prc-auc = 0.391662
Epoch 178
Validation prc-auc = 0.397077
Epoch 179
Loss = 5.4044e-02, PNorm = 25.5245, GNorm = 1.4930, lr_0 = 7.4492e-04
Validation prc-auc = 0.394067
Epoch 180
Validation prc-auc = 0.390157
Epoch 181
Validation prc-auc = 0.392641
Epoch 182
Validation prc-auc = 0.394418
Epoch 183
Validation prc-auc = 0.388038
Epoch 184
Loss = 3.7869e-02, PNorm = 25.5876, GNorm = 0.1636, lr_0 = 7.3855e-04
Validation prc-auc = 0.390174
Epoch 185
Validation prc-auc = 0.394353
Epoch 186
Validation prc-auc = 0.399554
Epoch 187
Validation prc-auc = 0.391274
Epoch 188
Validation prc-auc = 0.401057
Epoch 189
Loss = 2.3069e-02, PNorm = 25.6468, GNorm = 0.3574, lr_0 = 7.3224e-04
Validation prc-auc = 0.402905
Epoch 190
Validation prc-auc = 0.407847
Epoch 191
Validation prc-auc = 0.402766
Epoch 192
Validation prc-auc = 0.403542
Epoch 193
Validation prc-auc = 0.382339
Epoch 194
Loss = 2.7775e-02, PNorm = 25.7065, GNorm = 0.2170, lr_0 = 7.2598e-04
Validation prc-auc = 0.366584
Epoch 195
Validation prc-auc = 0.339636
Epoch 196
Validation prc-auc = 0.334115
Epoch 197
Validation prc-auc = 0.244712
Epoch 198
Validation prc-auc = 0.259908
Epoch 199
Loss = 4.3581e-02, PNorm = 25.7725, GNorm = 1.6039, lr_0 = 7.1977e-04
Validation prc-auc = 0.315731
Epoch 200
Validation prc-auc = 0.349337
Epoch 201
Validation prc-auc = 0.361300
Epoch 202
Validation prc-auc = 0.369290
Epoch 203
Validation prc-auc = 0.382782
Epoch 204
Loss = 3.0594e-02, PNorm = 25.8446, GNorm = 0.6181, lr_0 = 7.1362e-04
Validation prc-auc = 0.405939
Epoch 205
Validation prc-auc = 0.415868
Epoch 206
Validation prc-auc = 0.425936
Epoch 207
Validation prc-auc = 0.425302
Epoch 208
Validation prc-auc = 0.439207
Epoch 209
Loss = 3.8962e-02, PNorm = 25.9108, GNorm = 0.9940, lr_0 = 7.0752e-04
Validation prc-auc = 0.428458
Epoch 210
Validation prc-auc = 0.423001
Epoch 211
Validation prc-auc = 0.418374
Epoch 212
Validation prc-auc = 0.414457
Epoch 213
Validation prc-auc = 0.411542
Epoch 214
Loss = 4.9977e-02, PNorm = 25.9834, GNorm = 1.8923, lr_0 = 7.0147e-04
Validation prc-auc = 0.411935
Epoch 215
Validation prc-auc = 0.403904
Epoch 216
Validation prc-auc = 0.401181
Epoch 217
Validation prc-auc = 0.398244
Epoch 218
Validation prc-auc = 0.409204
Epoch 219
Loss = 5.4220e-02, PNorm = 26.0575, GNorm = 0.7912, lr_0 = 6.9548e-04
Validation prc-auc = 0.406457
Epoch 220
Validation prc-auc = 0.408229
Epoch 221
Validation prc-auc = 0.401898
Epoch 222
Validation prc-auc = 0.397147
Epoch 223
Validation prc-auc = 0.389761
Epoch 224
Loss = 1.9148e-02, PNorm = 26.1170, GNorm = 0.3752, lr_0 = 6.8953e-04
Validation prc-auc = 0.388472
Epoch 225
Validation prc-auc = 0.378509
Epoch 226
Validation prc-auc = 0.371446
Epoch 227
Validation prc-auc = 0.366555
Epoch 228
Validation prc-auc = 0.365339
Epoch 229
Loss = 2.0012e-02, PNorm = 26.1700, GNorm = 0.2580, lr_0 = 6.8364e-04
Validation prc-auc = 0.368039
Epoch 230
Validation prc-auc = 0.375444
Epoch 231
Validation prc-auc = 0.375173
Epoch 232
Validation prc-auc = 0.371474
Epoch 233
Validation prc-auc = 0.368623
Epoch 234
Loss = 8.3320e-02, PNorm = 26.2219, GNorm = 0.9072, lr_0 = 6.7779e-04
Validation prc-auc = 0.366773
Epoch 235
Validation prc-auc = 0.365401
Epoch 236
Validation prc-auc = 0.371199
Epoch 237
Validation prc-auc = 0.372452
Epoch 238
Validation prc-auc = 0.378212
Epoch 239
Loss = 2.1318e-02, PNorm = 26.2789, GNorm = 0.8027, lr_0 = 6.7200e-04
Validation prc-auc = 0.358367
Epoch 240
Validation prc-auc = 0.356668
Epoch 241
Validation prc-auc = 0.367490
Epoch 242
Validation prc-auc = 0.390535
Epoch 243
Validation prc-auc = 0.394404
Epoch 244
Loss = 1.5572e-02, PNorm = 26.3398, GNorm = 0.4616, lr_0 = 6.6625e-04
Validation prc-auc = 0.393350
Epoch 245
Validation prc-auc = 0.394392
Epoch 246
Validation prc-auc = 0.400419
Epoch 247
Validation prc-auc = 0.411563
Epoch 248
Validation prc-auc = 0.414053
Epoch 249
Loss = 3.0775e-02, PNorm = 26.3841, GNorm = 0.3920, lr_0 = 6.6056e-04
Validation prc-auc = 0.411597
Epoch 250
Validation prc-auc = 0.407487
Epoch 251
Validation prc-auc = 0.404188
Epoch 252
Validation prc-auc = 0.400789
Epoch 253
Validation prc-auc = 0.391444
Epoch 254
Loss = 1.1753e-02, PNorm = 26.4234, GNorm = 0.1493, lr_0 = 6.5491e-04
Validation prc-auc = 0.392185
Epoch 255
Validation prc-auc = 0.395294
Epoch 256
Validation prc-auc = 0.390621
Epoch 257
Validation prc-auc = 0.387795
Epoch 258
Validation prc-auc = 0.385884
Epoch 259
Loss = 2.8405e-02, PNorm = 26.4703, GNorm = 0.8376, lr_0 = 6.4931e-04
Validation prc-auc = 0.373272
Epoch 260
Validation prc-auc = 0.363912
Epoch 261
Validation prc-auc = 0.360214
Epoch 262
Validation prc-auc = 0.361236
Epoch 263
Validation prc-auc = 0.365299
Epoch 264
Loss = 7.2514e-03, PNorm = 26.5157, GNorm = 0.0889, lr_0 = 6.4376e-04
Validation prc-auc = 0.367367
Epoch 265
Validation prc-auc = 0.373291
Epoch 266
Validation prc-auc = 0.375336
Epoch 267
Validation prc-auc = 0.380621
Epoch 268
Validation prc-auc = 0.387752
Epoch 269
Loss = 1.2646e-02, PNorm = 26.5578, GNorm = 0.1920, lr_0 = 6.3826e-04
Validation prc-auc = 0.393884
Epoch 270
Validation prc-auc = 0.405422
Epoch 271
Validation prc-auc = 0.408713
Epoch 272
Validation prc-auc = 0.417829
Epoch 273
Validation prc-auc = 0.415269
Epoch 274
Loss = 4.1507e-02, PNorm = 26.5962, GNorm = 1.6133, lr_0 = 6.3280e-04
Validation prc-auc = 0.417485
Epoch 275
Validation prc-auc = 0.423547
Epoch 276
Validation prc-auc = 0.428874
Epoch 277
Validation prc-auc = 0.426856
Epoch 278
Validation prc-auc = 0.429274
Epoch 279
Loss = 1.1859e-02, PNorm = 26.6330, GNorm = 0.3204, lr_0 = 6.2739e-04
Validation prc-auc = 0.413803
Epoch 280
Validation prc-auc = 0.408868
Epoch 281
Validation prc-auc = 0.408578
Epoch 282
Validation prc-auc = 0.411321
Epoch 283
Validation prc-auc = 0.412319
Epoch 284
Loss = 2.7512e-02, PNorm = 26.6835, GNorm = 0.9274, lr_0 = 6.2203e-04
Validation prc-auc = 0.409838
Epoch 285
Validation prc-auc = 0.402685
Epoch 286
Validation prc-auc = 0.399420
Epoch 287
Validation prc-auc = 0.386347
Epoch 288
Validation prc-auc = 0.376050
Epoch 289
Loss = 5.2883e-03, PNorm = 26.7257, GNorm = 0.1221, lr_0 = 6.1671e-04
Validation prc-auc = 0.369583
Epoch 290
Validation prc-auc = 0.371198
Epoch 291
Validation prc-auc = 0.371690
Epoch 292
Validation prc-auc = 0.376541
Epoch 293
Validation prc-auc = 0.380202
Epoch 294
Loss = 6.8881e-03, PNorm = 26.7619, GNorm = 0.0871, lr_0 = 6.1144e-04
Validation prc-auc = 0.386898
Epoch 295
Validation prc-auc = 0.388774
Epoch 296
Validation prc-auc = 0.389951
Epoch 297
Validation prc-auc = 0.390266
Epoch 298
Validation prc-auc = 0.388883
Epoch 299
Loss = 6.0364e-03, PNorm = 26.7916, GNorm = 0.0977, lr_0 = 6.0621e-04
Validation prc-auc = 0.388337
Model 0 best validation prc-auc = 0.451033 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.525590
Ensemble test prc-auc = 0.525590
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.347885
Epoch 1
Validation prc-auc = 0.479572
Epoch 2
Validation prc-auc = 0.459730
Epoch 3
Validation prc-auc = 0.473473
Epoch 4
Loss = 5.3287e-01, PNorm = 22.4169, GNorm = 2.7949, lr_0 = 6.5000e-04
Validation prc-auc = 0.417389
Epoch 5
Validation prc-auc = 0.404274
Epoch 6
Validation prc-auc = 0.383363
Epoch 7
Validation prc-auc = 0.385371
Epoch 8
Validation prc-auc = 0.392839
Epoch 9
Loss = 2.4393e-01, PNorm = 22.5077, GNorm = 1.5651, lr_0 = 9.9743e-04
Validation prc-auc = 0.373754
Epoch 10
Validation prc-auc = 0.333391
Epoch 11
Validation prc-auc = 0.290948
Epoch 12
Validation prc-auc = 0.249763
Epoch 13
Validation prc-auc = 0.243177
Epoch 14
Loss = 3.0013e-01, PNorm = 22.6364, GNorm = 1.6557, lr_0 = 9.8890e-04
Validation prc-auc = 0.277099
Epoch 15
Validation prc-auc = 0.288644
Epoch 16
Validation prc-auc = 0.308998
Epoch 17
Validation prc-auc = 0.313098
Epoch 18
Validation prc-auc = 0.307605
Epoch 19
Loss = 2.5085e-01, PNorm = 22.7643, GNorm = 1.8188, lr_0 = 9.8045e-04
Validation prc-auc = 0.384923
Epoch 20
Validation prc-auc = 0.376647
Epoch 21
Validation prc-auc = 0.366558
Epoch 22
Validation prc-auc = 0.354026
Epoch 23
Validation prc-auc = 0.341125
Epoch 24
Loss = 1.9913e-01, PNorm = 22.8759, GNorm = 1.5799, lr_0 = 9.7207e-04
Validation prc-auc = 0.324376
Epoch 25
Validation prc-auc = 0.315617
Epoch 26
Validation prc-auc = 0.319339
Epoch 27
Validation prc-auc = 0.319452
Epoch 28
Validation prc-auc = 0.310815
Epoch 29
Loss = 2.1027e-01, PNorm = 22.9832, GNorm = 1.8074, lr_0 = 9.6376e-04
Validation prc-auc = 0.322576
Epoch 30
Validation prc-auc = 0.392371
Epoch 31
Validation prc-auc = 0.417346
Epoch 32
Validation prc-auc = 0.418790
Epoch 33
Validation prc-auc = 0.387559
Epoch 34
Loss = 1.2595e-01, PNorm = 23.0899, GNorm = 1.2036, lr_0 = 9.5552e-04
Validation prc-auc = 0.348048
Epoch 35
Validation prc-auc = 0.321667
Epoch 36
Validation prc-auc = 0.287771
Epoch 37
Validation prc-auc = 0.286617
Epoch 38
Validation prc-auc = 0.272470
Epoch 39
Loss = 1.4738e-01, PNorm = 23.2114, GNorm = 1.3668, lr_0 = 9.4735e-04
Validation prc-auc = 0.292569
Epoch 40
Validation prc-auc = 0.327367
Epoch 41
Validation prc-auc = 0.338860
Epoch 42
Validation prc-auc = 0.369177
Epoch 43
Validation prc-auc = 0.368631
Epoch 44
Loss = 1.5126e-01, PNorm = 23.3205, GNorm = 1.0206, lr_0 = 9.3925e-04
Validation prc-auc = 0.361102
Epoch 45
Validation prc-auc = 0.350686
Epoch 46
Validation prc-auc = 0.345739
Epoch 47
Validation prc-auc = 0.348088
Epoch 48
Validation prc-auc = 0.359489
Epoch 49
Loss = 8.7273e-02, PNorm = 23.4328, GNorm = 0.8662, lr_0 = 9.3122e-04
Validation prc-auc = 0.372083
Epoch 50
Validation prc-auc = 0.379222
Epoch 51
Validation prc-auc = 0.392686
Epoch 52
Validation prc-auc = 0.402490
Epoch 53
Validation prc-auc = 0.400150
Epoch 54
Loss = 1.0161e-01, PNorm = 23.5449, GNorm = 1.0662, lr_0 = 9.2326e-04
Validation prc-auc = 0.402972
Epoch 55
Validation prc-auc = 0.410202
Epoch 56
Validation prc-auc = 0.411410
Epoch 57
Validation prc-auc = 0.412055
Epoch 58
Validation prc-auc = 0.393525
Epoch 59
Loss = 7.6639e-02, PNorm = 23.6477, GNorm = 0.4009, lr_0 = 9.1537e-04
Validation prc-auc = 0.394688
Epoch 60
Validation prc-auc = 0.396234
Epoch 61
Validation prc-auc = 0.384537
Epoch 62
Validation prc-auc = 0.339710
Epoch 63
Validation prc-auc = 0.345433
Epoch 64
Loss = 5.5469e-02, PNorm = 23.7499, GNorm = 0.9108, lr_0 = 9.0754e-04
Validation prc-auc = 0.352959
Epoch 65
Validation prc-auc = 0.366311
Epoch 66
Validation prc-auc = 0.390792
Epoch 67
Validation prc-auc = 0.403456
Epoch 68
Validation prc-auc = 0.348580
Epoch 69
Loss = 9.9299e-02, PNorm = 23.8515, GNorm = 1.1676, lr_0 = 8.9978e-04
Validation prc-auc = 0.332079
Epoch 70
Validation prc-auc = 0.318695
Epoch 71
Validation prc-auc = 0.269314
Epoch 72
Validation prc-auc = 0.270622
Epoch 73
Validation prc-auc = 0.277677
Epoch 74
Loss = 1.1174e-01, PNorm = 23.9472, GNorm = 2.5651, lr_0 = 8.9209e-04
Validation prc-auc = 0.335427
Epoch 75
Validation prc-auc = 0.373619
Epoch 76
Validation prc-auc = 0.351465
Epoch 77
Validation prc-auc = 0.362798
Epoch 78
Validation prc-auc = 0.397590
Epoch 79
Loss = 6.1530e-02, PNorm = 24.0500, GNorm = 1.1196, lr_0 = 8.8447e-04
Validation prc-auc = 0.393288
Epoch 80
Validation prc-auc = 0.390558
Epoch 81
Validation prc-auc = 0.380392
Epoch 82
Validation prc-auc = 0.366012
Epoch 83
Validation prc-auc = 0.342679
Epoch 84
Loss = 7.9879e-02, PNorm = 24.1409, GNorm = 2.5666, lr_0 = 8.7691e-04
Validation prc-auc = 0.321802
Epoch 85
Validation prc-auc = 0.319451
Epoch 86
Validation prc-auc = 0.328990
Epoch 87
Validation prc-auc = 0.348740
Epoch 88
Validation prc-auc = 0.384231
Epoch 89
Loss = 5.4075e-02, PNorm = 24.2288, GNorm = 0.8911, lr_0 = 8.6941e-04
Validation prc-auc = 0.442334
Epoch 90
Validation prc-auc = 0.442420
Epoch 91
Validation prc-auc = 0.439085
Epoch 92
Validation prc-auc = 0.424371
Epoch 93
Validation prc-auc = 0.407008
Epoch 94
Loss = 1.7027e-01, PNorm = 24.3088, GNorm = 2.1392, lr_0 = 8.6198e-04
Validation prc-auc = 0.418210
Epoch 95
Validation prc-auc = 0.413822
Epoch 96
Validation prc-auc = 0.410082
Epoch 97
Validation prc-auc = 0.413201
Epoch 98
Validation prc-auc = 0.390501
Epoch 99
Loss = 1.0861e-01, PNorm = 24.3943, GNorm = 1.6085, lr_0 = 8.5461e-04
Validation prc-auc = 0.395667
Epoch 100
Validation prc-auc = 0.422202
Epoch 101
Validation prc-auc = 0.453462
Epoch 102
Validation prc-auc = 0.456267
Epoch 103
Validation prc-auc = 0.451152
Epoch 104
Loss = 6.4190e-02, PNorm = 24.4934, GNorm = 1.3008, lr_0 = 8.4730e-04
Validation prc-auc = 0.437431
Epoch 105
Validation prc-auc = 0.397521
Epoch 106
Validation prc-auc = 0.374615
Epoch 107
Validation prc-auc = 0.316532
Epoch 108
Validation prc-auc = 0.347422
Epoch 109
Loss = 1.2431e-01, PNorm = 24.5870, GNorm = 1.8873, lr_0 = 8.4006e-04
Validation prc-auc = 0.397184
Epoch 110
Validation prc-auc = 0.409853
Epoch 111
Validation prc-auc = 0.423929
Epoch 112
Validation prc-auc = 0.414668
Epoch 113
Validation prc-auc = 0.412425
Epoch 114
Loss = 3.1364e-02, PNorm = 24.6814, GNorm = 0.4028, lr_0 = 8.3288e-04
Validation prc-auc = 0.407810
Epoch 115
Validation prc-auc = 0.389617
Epoch 116
Validation prc-auc = 0.393221
Epoch 117
Validation prc-auc = 0.364837
Epoch 118
Validation prc-auc = 0.361002
Epoch 119
Loss = 5.1012e-02, PNorm = 24.7617, GNorm = 0.7776, lr_0 = 8.2576e-04
Validation prc-auc = 0.357497
Epoch 120
Validation prc-auc = 0.371422
Epoch 121
Validation prc-auc = 0.375790
Epoch 122
Validation prc-auc = 0.395797
Epoch 123
Validation prc-auc = 0.399427
Epoch 124
Loss = 3.1873e-02, PNorm = 24.8342, GNorm = 0.5626, lr_0 = 8.1870e-04
Validation prc-auc = 0.399396
Epoch 125
Validation prc-auc = 0.398652
Epoch 126
Validation prc-auc = 0.399359
Epoch 127
Validation prc-auc = 0.370843
Epoch 128
Validation prc-auc = 0.371189
Epoch 129
Loss = 5.0844e-02, PNorm = 24.9027, GNorm = 0.8991, lr_0 = 8.1170e-04
Validation prc-auc = 0.392460
Epoch 130
Validation prc-auc = 0.394978
Epoch 131
Validation prc-auc = 0.394145
Epoch 132
Validation prc-auc = 0.403747
Epoch 133
Validation prc-auc = 0.416464
Epoch 134
Loss = 3.7182e-02, PNorm = 24.9675, GNorm = 0.6803, lr_0 = 8.0476e-04
Validation prc-auc = 0.398499
Epoch 135
Validation prc-auc = 0.414080
Epoch 136
Validation prc-auc = 0.430469
Epoch 137
Validation prc-auc = 0.454711
Epoch 138
Validation prc-auc = 0.445664
Epoch 139
Loss = 3.6711e-02, PNorm = 25.0519, GNorm = 1.4580, lr_0 = 7.9788e-04
Validation prc-auc = 0.424922
Epoch 140
Validation prc-auc = 0.404902
Epoch 141
Validation prc-auc = 0.363862
Epoch 142
Validation prc-auc = 0.351920
Epoch 143
Validation prc-auc = 0.353361
Epoch 144
Loss = 3.9990e-02, PNorm = 25.1330, GNorm = 0.1892, lr_0 = 7.9106e-04
Validation prc-auc = 0.383401
Epoch 145
Validation prc-auc = 0.386590
Epoch 146
Validation prc-auc = 0.394485
Epoch 147
Validation prc-auc = 0.399583
Epoch 148
Validation prc-auc = 0.411353
Epoch 149
Loss = 6.9487e-02, PNorm = 25.2115, GNorm = 1.1566, lr_0 = 7.8430e-04
Validation prc-auc = 0.407685
Epoch 150
Validation prc-auc = 0.395809
Epoch 151
Validation prc-auc = 0.384351
Epoch 152
Validation prc-auc = 0.379008
Epoch 153
Validation prc-auc = 0.379457
Epoch 154
Loss = 2.0580e-02, PNorm = 25.2821, GNorm = 0.1407, lr_0 = 7.7759e-04
Validation prc-auc = 0.382751
Epoch 155
Validation prc-auc = 0.392895
Epoch 156
Validation prc-auc = 0.413434
Epoch 157
Validation prc-auc = 0.430538
Epoch 158
Validation prc-auc = 0.411799
Epoch 159
Loss = 2.8851e-02, PNorm = 25.3482, GNorm = 1.0450, lr_0 = 7.7095e-04
Validation prc-auc = 0.413490
Epoch 160
Validation prc-auc = 0.409993
Epoch 161
Validation prc-auc = 0.401787
Epoch 162
Validation prc-auc = 0.386612
Epoch 163
Validation prc-auc = 0.380102
Epoch 164
Loss = 2.8809e-02, PNorm = 25.4036, GNorm = 0.1852, lr_0 = 7.6436e-04
Validation prc-auc = 0.354301
Epoch 165
Validation prc-auc = 0.345097
Epoch 166
Validation prc-auc = 0.338655
Epoch 167
Validation prc-auc = 0.337913
Epoch 168
Validation prc-auc = 0.347267
Epoch 169
Loss = 3.1456e-02, PNorm = 25.4647, GNorm = 0.4575, lr_0 = 7.5782e-04
Validation prc-auc = 0.362205
Epoch 170
Validation prc-auc = 0.376468
Epoch 171
Validation prc-auc = 0.390993
Epoch 172
Validation prc-auc = 0.395437
Epoch 173
Validation prc-auc = 0.387956
Epoch 174
Loss = 1.9485e-02, PNorm = 25.5197, GNorm = 0.3954, lr_0 = 7.5134e-04
Validation prc-auc = 0.396649
Epoch 175
Validation prc-auc = 0.404661
Epoch 176
Validation prc-auc = 0.401743
Epoch 177
Validation prc-auc = 0.397827
Epoch 178
Validation prc-auc = 0.394359
Epoch 179
Loss = 1.2078e-02, PNorm = 25.5713, GNorm = 0.2755, lr_0 = 7.4492e-04
Validation prc-auc = 0.391121
Epoch 180
Validation prc-auc = 0.378912
Epoch 181
Validation prc-auc = 0.374215
Epoch 182
Validation prc-auc = 0.359539
Epoch 183
Validation prc-auc = 0.351799
Epoch 184
Loss = 1.6499e-02, PNorm = 25.6170, GNorm = 0.1061, lr_0 = 7.3855e-04
Validation prc-auc = 0.349348
Epoch 185
Validation prc-auc = 0.350260
Epoch 186
Validation prc-auc = 0.359062
Epoch 187
Validation prc-auc = 0.360265
Epoch 188
Validation prc-auc = 0.365393
Epoch 189
Loss = 6.4395e-02, PNorm = 25.6674, GNorm = 1.9060, lr_0 = 7.3224e-04
Validation prc-auc = 0.353952
Epoch 190
Validation prc-auc = 0.348396
Epoch 191
Validation prc-auc = 0.348989
Epoch 192
Validation prc-auc = 0.348989
Epoch 193
Validation prc-auc = 0.349670
Epoch 194
Loss = 1.1169e-01, PNorm = 25.7269, GNorm = 2.0486, lr_0 = 7.2598e-04
Validation prc-auc = 0.363685
Epoch 195
Validation prc-auc = 0.390888
Epoch 196
Validation prc-auc = 0.393315
Epoch 197
Validation prc-auc = 0.397520
Epoch 198
Validation prc-auc = 0.395448
Epoch 199
Loss = 2.8992e-02, PNorm = 25.7905, GNorm = 0.5789, lr_0 = 7.1977e-04
Validation prc-auc = 0.397623
Epoch 200
Validation prc-auc = 0.410709
Epoch 201
Validation prc-auc = 0.417485
Epoch 202
Validation prc-auc = 0.415175
Epoch 203
Validation prc-auc = 0.402279
Epoch 204
Loss = 4.7542e-02, PNorm = 25.8525, GNorm = 1.7662, lr_0 = 7.1362e-04
Validation prc-auc = 0.391536
Epoch 205
Validation prc-auc = 0.380719
Epoch 206
Validation prc-auc = 0.357077
Epoch 207
Validation prc-auc = 0.357397
Epoch 208
Validation prc-auc = 0.380853
Epoch 209
Loss = 3.2493e-02, PNorm = 25.9125, GNorm = 0.4538, lr_0 = 7.0752e-04
Validation prc-auc = 0.386724
Epoch 210
Validation prc-auc = 0.400072
Epoch 211
Validation prc-auc = 0.414757
Epoch 212
Validation prc-auc = 0.406131
Epoch 213
Validation prc-auc = 0.386494
Epoch 214
Loss = 9.7144e-03, PNorm = 25.9674, GNorm = 0.2169, lr_0 = 7.0147e-04
Validation prc-auc = 0.384156
Epoch 215
Validation prc-auc = 0.384617
Epoch 216
Validation prc-auc = 0.386223
Epoch 217
Validation prc-auc = 0.391090
Epoch 218
Validation prc-auc = 0.398641
Epoch 219
Loss = 2.3917e-02, PNorm = 26.0129, GNorm = 0.3044, lr_0 = 6.9548e-04
Validation prc-auc = 0.423374
Epoch 220
Validation prc-auc = 0.427164
Epoch 221
Validation prc-auc = 0.431554
Epoch 222
Validation prc-auc = 0.433025
Epoch 223
Validation prc-auc = 0.432601
Epoch 224
Loss = 1.7198e-02, PNorm = 26.0624, GNorm = 0.1154, lr_0 = 6.8953e-04
Validation prc-auc = 0.414350
Epoch 225
Validation prc-auc = 0.403586
Epoch 226
Validation prc-auc = 0.401354
Epoch 227
Validation prc-auc = 0.401218
Epoch 228
Validation prc-auc = 0.399856
Epoch 229
Loss = 4.1413e-02, PNorm = 26.1194, GNorm = 1.0497, lr_0 = 6.8364e-04
Validation prc-auc = 0.400912
Epoch 230
Validation prc-auc = 0.407517
Epoch 231
Validation prc-auc = 0.412792
Epoch 232
Validation prc-auc = 0.405222
Epoch 233
Validation prc-auc = 0.397406
Epoch 234
Loss = 3.5941e-02, PNorm = 26.1736, GNorm = 0.4326, lr_0 = 6.7779e-04
Validation prc-auc = 0.394209
Epoch 235
Validation prc-auc = 0.392428
Epoch 236
Validation prc-auc = 0.396614
Epoch 237
Validation prc-auc = 0.395548
Epoch 238
Validation prc-auc = 0.361562
Epoch 239
Loss = 3.4146e-02, PNorm = 26.2288, GNorm = 0.6763, lr_0 = 6.7200e-04
Validation prc-auc = 0.345740
Epoch 240
Validation prc-auc = 0.345151
Epoch 241
Validation prc-auc = 0.345707
Epoch 242
Validation prc-auc = 0.351128
Epoch 243
Validation prc-auc = 0.357551
Epoch 244
Loss = 9.7309e-02, PNorm = 26.2840, GNorm = 1.9438, lr_0 = 6.6625e-04
Validation prc-auc = 0.389681
Epoch 245
Validation prc-auc = 0.412067
Epoch 246
Validation prc-auc = 0.427256
Epoch 247
Validation prc-auc = 0.430672
Epoch 248
Validation prc-auc = 0.427297
Epoch 249
Loss = 3.4215e-02, PNorm = 26.3331, GNorm = 1.3987, lr_0 = 6.6056e-04
Validation prc-auc = 0.425355
Epoch 250
Validation prc-auc = 0.421666
Epoch 251
Validation prc-auc = 0.424204
Epoch 252
Validation prc-auc = 0.432366
Epoch 253
Validation prc-auc = 0.431155
Epoch 254
Loss = 3.7245e-02, PNorm = 26.3859, GNorm = 0.4432, lr_0 = 6.5491e-04
Validation prc-auc = 0.429011
Epoch 255
Validation prc-auc = 0.424738
Epoch 256
Validation prc-auc = 0.411944
Epoch 257
Validation prc-auc = 0.404781
Epoch 258
Validation prc-auc = 0.398714
Epoch 259
Loss = 1.8310e-02, PNorm = 26.4410, GNorm = 0.4160, lr_0 = 6.4931e-04
Validation prc-auc = 0.401023
Epoch 260
Validation prc-auc = 0.407150
Epoch 261
Validation prc-auc = 0.410035
Epoch 262
Validation prc-auc = 0.413160
Epoch 263
Validation prc-auc = 0.422157
Epoch 264
Loss = 1.2765e-02, PNorm = 26.4782, GNorm = 0.1323, lr_0 = 6.4376e-04
Validation prc-auc = 0.427098
Epoch 265
Validation prc-auc = 0.426199
Epoch 266
Validation prc-auc = 0.418623
Epoch 267
Validation prc-auc = 0.417957
Epoch 268
Validation prc-auc = 0.417451
Epoch 269
Loss = 1.3830e-02, PNorm = 26.5166, GNorm = 0.2563, lr_0 = 6.3826e-04
Validation prc-auc = 0.421405
Epoch 270
Validation prc-auc = 0.424792
Epoch 271
Validation prc-auc = 0.430047
Epoch 272
Validation prc-auc = 0.437119
Epoch 273
Validation prc-auc = 0.438323
Epoch 274
Loss = 1.7895e-02, PNorm = 26.5489, GNorm = 0.5975, lr_0 = 6.3280e-04
Validation prc-auc = 0.439865
Epoch 275
Validation prc-auc = 0.431762
Epoch 276
Validation prc-auc = 0.423819
Epoch 277
Validation prc-auc = 0.417984
Epoch 278
Validation prc-auc = 0.411457
Epoch 279
Loss = 1.1729e-02, PNorm = 26.5798, GNorm = 0.2382, lr_0 = 6.2739e-04
Validation prc-auc = 0.408211
Epoch 280
Validation prc-auc = 0.403784
Epoch 281
Validation prc-auc = 0.401778
Epoch 282
Validation prc-auc = 0.407648
Epoch 283
Validation prc-auc = 0.408529
Epoch 284
Loss = 2.3539e-02, PNorm = 26.6112, GNorm = 1.0373, lr_0 = 6.2203e-04
Validation prc-auc = 0.404576
Epoch 285
Validation prc-auc = 0.401506
Epoch 286
Validation prc-auc = 0.399991
Epoch 287
Validation prc-auc = 0.400237
Epoch 288
Validation prc-auc = 0.400064
Epoch 289
Loss = 6.4361e-03, PNorm = 26.6434, GNorm = 0.0509, lr_0 = 6.1671e-04
Validation prc-auc = 0.403795
Epoch 290
Validation prc-auc = 0.404302
Epoch 291
Validation prc-auc = 0.403598
Epoch 292
Validation prc-auc = 0.398712
Epoch 293
Validation prc-auc = 0.396913
Epoch 294
Loss = 9.0362e-03, PNorm = 26.6677, GNorm = 0.0780, lr_0 = 6.1144e-04
Validation prc-auc = 0.396297
Epoch 295
Validation prc-auc = 0.392255
Epoch 296
Validation prc-auc = 0.393124
Epoch 297
Validation prc-auc = 0.392662
Epoch 298
Validation prc-auc = 0.391382
Epoch 299
Loss = 1.0306e-02, PNorm = 26.6939, GNorm = 0.1410, lr_0 = 6.0621e-04
Validation prc-auc = 0.391147
Model 0 best validation prc-auc = 0.479572 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.441681
Ensemble test prc-auc = 0.441681
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.193615
Epoch 1
Validation prc-auc = 0.384823
Epoch 2
Validation prc-auc = 0.416353
Epoch 3
Validation prc-auc = 0.416391
Epoch 4
Loss = 5.4185e-01, PNorm = 22.4152, GNorm = 2.7306, lr_0 = 6.5000e-04
Validation prc-auc = 0.422386
Epoch 5
Validation prc-auc = 0.405024
Epoch 6
Validation prc-auc = 0.379789
Epoch 7
Validation prc-auc = 0.369218
Epoch 8
Validation prc-auc = 0.331925
Epoch 9
Loss = 2.7501e-01, PNorm = 22.5048, GNorm = 1.4794, lr_0 = 9.9743e-04
Validation prc-auc = 0.283914
Epoch 10
Validation prc-auc = 0.279177
Epoch 11
Validation prc-auc = 0.390004
Epoch 12
Validation prc-auc = 0.408306
Epoch 13
Validation prc-auc = 0.385792
Epoch 14
Loss = 3.2872e-01, PNorm = 22.6283, GNorm = 1.7563, lr_0 = 9.8890e-04
Validation prc-auc = 0.386803
Epoch 15
Validation prc-auc = 0.374410
Epoch 16
Validation prc-auc = 0.360138
Epoch 17
Validation prc-auc = 0.352368
Epoch 18
Validation prc-auc = 0.350967
Epoch 19
Loss = 2.7324e-01, PNorm = 22.7434, GNorm = 1.4297, lr_0 = 9.8045e-04
Validation prc-auc = 0.360732
Epoch 20
Validation prc-auc = 0.366639
Epoch 21
Validation prc-auc = 0.383802
Epoch 22
Validation prc-auc = 0.392710
Epoch 23
Validation prc-auc = 0.386746
Epoch 24
Loss = 1.1591e-01, PNorm = 22.8503, GNorm = 1.5467, lr_0 = 9.7207e-04
Validation prc-auc = 0.373749
Epoch 25
Validation prc-auc = 0.374125
Epoch 26
Validation prc-auc = 0.328375
Epoch 27
Validation prc-auc = 0.338652
Epoch 28
Validation prc-auc = 0.354265
Epoch 29
Loss = 1.3606e-01, PNorm = 22.9517, GNorm = 0.7779, lr_0 = 9.6376e-04
Validation prc-auc = 0.353586
Epoch 30
Validation prc-auc = 0.385355
Epoch 31
Validation prc-auc = 0.419167
Epoch 32
Validation prc-auc = 0.414379
Epoch 33
Validation prc-auc = 0.389464
Epoch 34
Loss = 2.0785e-01, PNorm = 23.0530, GNorm = 2.0925, lr_0 = 9.5552e-04
Validation prc-auc = 0.391248
Epoch 35
Validation prc-auc = 0.415722
Epoch 36
Validation prc-auc = 0.425332
Epoch 37
Validation prc-auc = 0.431557
Epoch 38
Validation prc-auc = 0.427395
Epoch 39
Loss = 1.7560e-01, PNorm = 23.1563, GNorm = 1.6657, lr_0 = 9.4735e-04
Validation prc-auc = 0.428493
Epoch 40
Validation prc-auc = 0.463165
Epoch 41
Validation prc-auc = 0.451325
Epoch 42
Validation prc-auc = 0.445623
Epoch 43
Validation prc-auc = 0.421814
Epoch 44
Loss = 1.1957e-01, PNorm = 23.2652, GNorm = 1.2980, lr_0 = 9.3925e-04
Validation prc-auc = 0.404837
Epoch 45
Validation prc-auc = 0.365317
Epoch 46
Validation prc-auc = 0.359107
Epoch 47
Validation prc-auc = 0.364827
Epoch 48
Validation prc-auc = 0.410571
Epoch 49
Loss = 1.1312e-01, PNorm = 23.3769, GNorm = 2.0500, lr_0 = 9.3122e-04
Validation prc-auc = 0.422852
Epoch 50
Validation prc-auc = 0.439902
Epoch 51
Validation prc-auc = 0.424389
Epoch 52
Validation prc-auc = 0.416550
Epoch 53
Validation prc-auc = 0.409316
Epoch 54
Loss = 9.7677e-02, PNorm = 23.4919, GNorm = 0.7377, lr_0 = 9.2326e-04
Validation prc-auc = 0.398553
Epoch 55
Validation prc-auc = 0.396705
Epoch 56
Validation prc-auc = 0.378981
Epoch 57
Validation prc-auc = 0.370336
Epoch 58
Validation prc-auc = 0.354866
Epoch 59
Loss = 7.2239e-02, PNorm = 23.5953, GNorm = 0.4268, lr_0 = 9.1537e-04
Validation prc-auc = 0.367393
Epoch 60
Validation prc-auc = 0.377480
Epoch 61
Validation prc-auc = 0.403050
Epoch 62
Validation prc-auc = 0.395798
Epoch 63
Validation prc-auc = 0.399361
Epoch 64
Loss = 9.2521e-02, PNorm = 23.6956, GNorm = 0.9425, lr_0 = 9.0754e-04
Validation prc-auc = 0.390988
Epoch 65
Validation prc-auc = 0.389296
Epoch 66
Validation prc-auc = 0.395708
Epoch 67
Validation prc-auc = 0.384402
Epoch 68
Validation prc-auc = 0.373731
Epoch 69
Loss = 7.2425e-02, PNorm = 23.7886, GNorm = 0.7379, lr_0 = 8.9978e-04
Validation prc-auc = 0.338257
Epoch 70
Validation prc-auc = 0.322229
Epoch 71
Validation prc-auc = 0.323460
Epoch 72
Validation prc-auc = 0.328601
Epoch 73
Validation prc-auc = 0.327869
Epoch 74
Loss = 8.7768e-02, PNorm = 23.8824, GNorm = 0.6063, lr_0 = 8.9209e-04
Validation prc-auc = 0.371685
Epoch 75
Validation prc-auc = 0.417951
Epoch 76
Validation prc-auc = 0.421491
Epoch 77
Validation prc-auc = 0.423207
Epoch 78
Validation prc-auc = 0.432032
Epoch 79
Loss = 3.6754e-02, PNorm = 23.9688, GNorm = 0.6841, lr_0 = 8.8447e-04
Validation prc-auc = 0.435032
Epoch 80
Validation prc-auc = 0.441377
Epoch 81
Validation prc-auc = 0.422704
Epoch 82
Validation prc-auc = 0.390840
Epoch 83
Validation prc-auc = 0.373001
Epoch 84
Loss = 5.1656e-02, PNorm = 24.0493, GNorm = 0.5236, lr_0 = 8.7691e-04
Validation prc-auc = 0.379154
Epoch 85
Validation prc-auc = 0.381238
Epoch 86
Validation prc-auc = 0.391498
Epoch 87
Validation prc-auc = 0.391015
Epoch 88
Validation prc-auc = 0.396829
Epoch 89
Loss = 5.3651e-02, PNorm = 24.1409, GNorm = 0.4712, lr_0 = 8.6941e-04
Validation prc-auc = 0.386790
Epoch 90
Validation prc-auc = 0.402300
Epoch 91
Validation prc-auc = 0.420614
Epoch 92
Validation prc-auc = 0.435277
Epoch 93
Validation prc-auc = 0.439735
Epoch 94
Loss = 4.5151e-02, PNorm = 24.2391, GNorm = 0.4819, lr_0 = 8.6198e-04
Validation prc-auc = 0.438870
Epoch 95
Validation prc-auc = 0.436595
Epoch 96
Validation prc-auc = 0.416037
Epoch 97
Validation prc-auc = 0.393432
Epoch 98
Validation prc-auc = 0.366941
Epoch 99
Loss = 4.7918e-02, PNorm = 24.3244, GNorm = 0.6956, lr_0 = 8.5461e-04
Validation prc-auc = 0.347690
Epoch 100
Validation prc-auc = 0.341806
Epoch 101
Validation prc-auc = 0.345699
Epoch 102
Validation prc-auc = 0.343302
Epoch 103
Validation prc-auc = 0.350257
Epoch 104
Loss = 2.9524e-02, PNorm = 24.4217, GNorm = 0.5531, lr_0 = 8.4730e-04
Validation prc-auc = 0.348305
Epoch 105
Validation prc-auc = 0.348369
Epoch 106
Validation prc-auc = 0.387950
Epoch 107
Validation prc-auc = 0.406664
Epoch 108
Validation prc-auc = 0.422850
Epoch 109
Loss = 1.1403e-01, PNorm = 24.5194, GNorm = 1.1155, lr_0 = 8.4006e-04
Validation prc-auc = 0.427189
Epoch 110
Validation prc-auc = 0.424788
Epoch 111
Validation prc-auc = 0.420134
Epoch 112
Validation prc-auc = 0.374998
Epoch 113
Validation prc-auc = 0.365710
Epoch 114
Loss = 3.7729e-02, PNorm = 24.6117, GNorm = 0.6661, lr_0 = 8.3288e-04
Validation prc-auc = 0.361854
Epoch 115
Validation prc-auc = 0.358716
Epoch 116
Validation prc-auc = 0.332992
Epoch 117
Validation prc-auc = 0.340842
Epoch 118
Validation prc-auc = 0.345650
Epoch 119
Loss = 4.0062e-02, PNorm = 24.6961, GNorm = 0.4984, lr_0 = 8.2576e-04
Validation prc-auc = 0.383575
Epoch 120
Validation prc-auc = 0.395068
Epoch 121
Validation prc-auc = 0.409709
Epoch 122
Validation prc-auc = 0.403027
Epoch 123
Validation prc-auc = 0.419915
Epoch 124
Loss = 1.0127e-01, PNorm = 24.7715, GNorm = 2.1935, lr_0 = 8.1870e-04
Validation prc-auc = 0.440191
Epoch 125
Validation prc-auc = 0.456971
Epoch 126
Validation prc-auc = 0.427523
Epoch 127
Validation prc-auc = 0.409429
Epoch 128
Validation prc-auc = 0.391062
Epoch 129
Loss = 6.6757e-02, PNorm = 24.8428, GNorm = 0.7462, lr_0 = 8.1170e-04
Validation prc-auc = 0.388550
Epoch 130
Validation prc-auc = 0.354033
Epoch 131
Validation prc-auc = 0.371950
Epoch 132
Validation prc-auc = 0.385022
Epoch 133
Validation prc-auc = 0.381794
Epoch 134
Loss = 4.9434e-02, PNorm = 24.9252, GNorm = 0.2674, lr_0 = 8.0476e-04
Validation prc-auc = 0.403273
Epoch 135
Validation prc-auc = 0.417190
Epoch 136
Validation prc-auc = 0.425633
Epoch 137
Validation prc-auc = 0.414714
Epoch 138
Validation prc-auc = 0.433009
Epoch 139
Loss = 6.3201e-02, PNorm = 25.0011, GNorm = 0.3745, lr_0 = 7.9788e-04
Validation prc-auc = 0.412472
Epoch 140
Validation prc-auc = 0.412253
Epoch 141
Validation prc-auc = 0.401902
Epoch 142
Validation prc-auc = 0.387498
Epoch 143
Validation prc-auc = 0.387449
Epoch 144
Loss = 6.8827e-02, PNorm = 25.0804, GNorm = 1.4940, lr_0 = 7.9106e-04
Validation prc-auc = 0.382803
Epoch 145
Validation prc-auc = 0.392771
Epoch 146
Validation prc-auc = 0.408542
Epoch 147
Validation prc-auc = 0.426187
Epoch 148
Validation prc-auc = 0.426762
Epoch 149
Loss = 4.4212e-02, PNorm = 25.1638, GNorm = 0.5184, lr_0 = 7.8430e-04
Validation prc-auc = 0.434326
Epoch 150
Validation prc-auc = 0.440166
Epoch 151
Validation prc-auc = 0.414131
Epoch 152
Validation prc-auc = 0.413274
Epoch 153
Validation prc-auc = 0.417035
Epoch 154
Loss = 1.0890e-01, PNorm = 25.2483, GNorm = 1.1393, lr_0 = 7.7759e-04
Validation prc-auc = 0.427358
Epoch 155
Validation prc-auc = 0.408900
Epoch 156
Validation prc-auc = 0.407125
Epoch 157
Validation prc-auc = 0.424069
Epoch 158
Validation prc-auc = 0.423517
Epoch 159
Loss = 6.5407e-02, PNorm = 25.3381, GNorm = 3.3474, lr_0 = 7.7095e-04
Validation prc-auc = 0.418479
Epoch 160
Validation prc-auc = 0.409407
Epoch 161
Validation prc-auc = 0.407434
Epoch 162
Validation prc-auc = 0.387166
Epoch 163
Validation prc-auc = 0.383219
Epoch 164
Loss = 6.0248e-02, PNorm = 25.4265, GNorm = 1.2472, lr_0 = 7.6436e-04
Validation prc-auc = 0.379221
Epoch 165
Validation prc-auc = 0.382506
Epoch 166
Validation prc-auc = 0.387167
Epoch 167
Validation prc-auc = 0.407227
Epoch 168
Validation prc-auc = 0.412218
Epoch 169
Loss = 3.2169e-02, PNorm = 25.5244, GNorm = 0.2352, lr_0 = 7.5782e-04
Validation prc-auc = 0.411880
Epoch 170
Validation prc-auc = 0.407779
Epoch 171
Validation prc-auc = 0.407733
Epoch 172
Validation prc-auc = 0.407835
Epoch 173
Validation prc-auc = 0.409527
Epoch 174
Loss = 2.5791e-02, PNorm = 25.6051, GNorm = 0.7985, lr_0 = 7.5134e-04
Validation prc-auc = 0.415390
Epoch 175
Validation prc-auc = 0.403590
Epoch 176
Validation prc-auc = 0.403388
Epoch 177
Validation prc-auc = 0.396625
Epoch 178
Validation prc-auc = 0.393591
Epoch 179
Loss = 4.5444e-02, PNorm = 25.6817, GNorm = 0.3843, lr_0 = 7.4492e-04
Validation prc-auc = 0.382451
Epoch 180
Validation prc-auc = 0.384548
Epoch 181
Validation prc-auc = 0.379097
Epoch 182
Validation prc-auc = 0.381469
Epoch 183
Validation prc-auc = 0.384934
Epoch 184
Loss = 2.5493e-02, PNorm = 25.7506, GNorm = 0.7678, lr_0 = 7.3855e-04
Validation prc-auc = 0.401434
Epoch 185
Validation prc-auc = 0.415775
Epoch 186
Validation prc-auc = 0.425686
Epoch 187
Validation prc-auc = 0.430131
Epoch 188
Validation prc-auc = 0.431405
Epoch 189
Loss = 7.7237e-03, PNorm = 25.7996, GNorm = 0.0748, lr_0 = 7.3224e-04
Validation prc-auc = 0.430950
Epoch 190
Validation prc-auc = 0.431036
Epoch 191
Validation prc-auc = 0.426523
Epoch 192
Validation prc-auc = 0.428361
Epoch 193
Validation prc-auc = 0.429745
Epoch 194
Loss = 2.1892e-02, PNorm = 25.8412, GNorm = 0.4329, lr_0 = 7.2598e-04
Validation prc-auc = 0.428121
Epoch 195
Validation prc-auc = 0.422802
Epoch 196
Validation prc-auc = 0.418594
Epoch 197
Validation prc-auc = 0.408844
Epoch 198
Validation prc-auc = 0.400986
Epoch 199
Loss = 2.3257e-02, PNorm = 25.8780, GNorm = 0.1698, lr_0 = 7.1977e-04
Validation prc-auc = 0.394104
Epoch 200
Validation prc-auc = 0.386711
Epoch 201
Validation prc-auc = 0.383776
Epoch 202
Validation prc-auc = 0.386662
Epoch 203
Validation prc-auc = 0.389111
Epoch 204
Loss = 1.7004e-02, PNorm = 25.9168, GNorm = 0.3070, lr_0 = 7.1362e-04
Validation prc-auc = 0.396105
Epoch 205
Validation prc-auc = 0.401385
Epoch 206
Validation prc-auc = 0.401150
Epoch 207
Validation prc-auc = 0.402031
Epoch 208
Validation prc-auc = 0.399747
Epoch 209
Loss = 1.1762e-02, PNorm = 25.9535, GNorm = 0.0693, lr_0 = 7.0752e-04
Validation prc-auc = 0.400182
Epoch 210
Validation prc-auc = 0.401162
Epoch 211
Validation prc-auc = 0.400566
Epoch 212
Validation prc-auc = 0.404322
Epoch 213
Validation prc-auc = 0.404924
Epoch 214
Loss = 2.2811e-02, PNorm = 25.9927, GNorm = 0.4828, lr_0 = 7.0147e-04
Validation prc-auc = 0.406830
Epoch 215
Validation prc-auc = 0.406451
Epoch 216
Validation prc-auc = 0.381816
Epoch 217
Validation prc-auc = 0.373327
Epoch 218
Validation prc-auc = 0.369615
Epoch 219
Loss = 9.9951e-03, PNorm = 26.0480, GNorm = 0.1660, lr_0 = 6.9548e-04
Validation prc-auc = 0.377992
Epoch 220
Validation prc-auc = 0.374935
Epoch 221
Validation prc-auc = 0.376570
Epoch 222
Validation prc-auc = 0.384462
Epoch 223
Validation prc-auc = 0.385513
Epoch 224
Loss = 1.6902e-02, PNorm = 26.1230, GNorm = 0.3546, lr_0 = 6.8953e-04
Validation prc-auc = 0.384739
Epoch 225
Validation prc-auc = 0.386038
Epoch 226
Validation prc-auc = 0.396112
Epoch 227
Validation prc-auc = 0.401982
Epoch 228
Validation prc-auc = 0.407032
Epoch 229
Loss = 1.1159e-02, PNorm = 26.1838, GNorm = 0.1773, lr_0 = 6.8364e-04
Validation prc-auc = 0.412756
Epoch 230
Validation prc-auc = 0.394490
Epoch 231
Validation prc-auc = 0.391528
Epoch 232
Validation prc-auc = 0.388932
Epoch 233
Validation prc-auc = 0.385988
Epoch 234
Loss = 4.2366e-02, PNorm = 26.2287, GNorm = 1.1161, lr_0 = 6.7779e-04
Validation prc-auc = 0.372229
Epoch 235
Validation prc-auc = 0.390690
Epoch 236
Validation prc-auc = 0.382775
Epoch 237
Validation prc-auc = 0.383332
Epoch 238
Validation prc-auc = 0.385957
Epoch 239
Loss = 7.3360e-02, PNorm = 26.2737, GNorm = 1.9482, lr_0 = 6.7200e-04
Validation prc-auc = 0.389796
Epoch 240
Validation prc-auc = 0.397447
Epoch 241
Validation prc-auc = 0.403286
Epoch 242
Validation prc-auc = 0.409714
Epoch 243
Validation prc-auc = 0.412509
Epoch 244
Loss = 1.1677e-02, PNorm = 26.3161, GNorm = 0.3316, lr_0 = 6.6625e-04
Validation prc-auc = 0.415962
Epoch 245
Validation prc-auc = 0.418728
Epoch 246
Validation prc-auc = 0.415786
Epoch 247
Validation prc-auc = 0.419935
Epoch 248
Validation prc-auc = 0.416615
Epoch 249
Loss = 1.1046e-02, PNorm = 26.3607, GNorm = 0.3981, lr_0 = 6.6056e-04
Validation prc-auc = 0.412638
Epoch 250
Validation prc-auc = 0.405211
Epoch 251
Validation prc-auc = 0.399011
Epoch 252
Validation prc-auc = 0.396706
Epoch 253
Validation prc-auc = 0.378816
Epoch 254
Loss = 2.0779e-02, PNorm = 26.3922, GNorm = 0.2108, lr_0 = 6.5491e-04
Validation prc-auc = 0.377400
Epoch 255
Validation prc-auc = 0.375120
Epoch 256
Validation prc-auc = 0.396376
Epoch 257
Validation prc-auc = 0.400993
Epoch 258
Validation prc-auc = 0.397354
Epoch 259
Loss = 7.5246e-03, PNorm = 26.4343, GNorm = 0.2633, lr_0 = 6.4931e-04
Validation prc-auc = 0.405745
Epoch 260
Validation prc-auc = 0.412929
Epoch 261
Validation prc-auc = 0.418775
Epoch 262
Validation prc-auc = 0.425682
Epoch 263
Validation prc-auc = 0.421275
Epoch 264
Loss = 3.1235e-02, PNorm = 26.4713, GNorm = 0.5499, lr_0 = 6.4376e-04
Validation prc-auc = 0.425244
Epoch 265
Validation prc-auc = 0.429289
Epoch 266
Validation prc-auc = 0.420360
Epoch 267
Validation prc-auc = 0.420034
Epoch 268
Validation prc-auc = 0.414754
Epoch 269
Loss = 1.4695e-02, PNorm = 26.5098, GNorm = 0.2904, lr_0 = 6.3826e-04
Validation prc-auc = 0.412272
Epoch 270
Validation prc-auc = 0.409546
Epoch 271
Validation prc-auc = 0.403517
Epoch 272
Validation prc-auc = 0.400952
Epoch 273
Validation prc-auc = 0.402848
Epoch 274
Loss = 1.7204e-02, PNorm = 26.5440, GNorm = 0.6040, lr_0 = 6.3280e-04
Validation prc-auc = 0.401815
Epoch 275
Validation prc-auc = 0.383434
Epoch 276
Validation prc-auc = 0.385864
Epoch 277
Validation prc-auc = 0.384434
Epoch 278
Validation prc-auc = 0.386542
Epoch 279
Loss = 1.2163e-02, PNorm = 26.5821, GNorm = 0.1167, lr_0 = 6.2739e-04
Validation prc-auc = 0.386107
Epoch 280
Validation prc-auc = 0.384161
Epoch 281
Validation prc-auc = 0.406724
Epoch 282
Validation prc-auc = 0.405596
Epoch 283
Validation prc-auc = 0.406254
Epoch 284
Loss = 1.7996e-02, PNorm = 26.6196, GNorm = 0.2633, lr_0 = 6.2203e-04
Validation prc-auc = 0.402214
Epoch 285
Validation prc-auc = 0.405235
Epoch 286
Validation prc-auc = 0.403791
Epoch 287
Validation prc-auc = 0.401463
Epoch 288
Validation prc-auc = 0.403551
Epoch 289
Loss = 4.3928e-02, PNorm = 26.6529, GNorm = 0.6136, lr_0 = 6.1671e-04
Validation prc-auc = 0.404437
Epoch 290
Validation prc-auc = 0.406548
Epoch 291
Validation prc-auc = 0.406834
Epoch 292
Validation prc-auc = 0.405611
Epoch 293
Validation prc-auc = 0.405754
Epoch 294
Loss = 3.0289e-02, PNorm = 26.6928, GNorm = 0.8892, lr_0 = 6.1144e-04
Validation prc-auc = 0.399871
Epoch 295
Validation prc-auc = 0.394422
Epoch 296
Validation prc-auc = 0.395274
Epoch 297
Validation prc-auc = 0.394019
Epoch 298
Validation prc-auc = 0.390252
Epoch 299
Loss = 4.7514e-03, PNorm = 26.7260, GNorm = 0.1269, lr_0 = 6.0621e-04
Validation prc-auc = 0.390893
Model 0 best validation prc-auc = 0.463165 on epoch 40
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.414757
Ensemble test prc-auc = 0.414757
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.328926
Epoch 1
Validation prc-auc = 0.480742
Epoch 2
Validation prc-auc = 0.495846
Epoch 3
Validation prc-auc = 0.493514
Epoch 4
Loss = 5.4784e-01, PNorm = 22.4117, GNorm = 2.6166, lr_0 = 6.5000e-04
Validation prc-auc = 0.396367
Epoch 5
Validation prc-auc = 0.388366
Epoch 6
Validation prc-auc = 0.362126
Epoch 7
Validation prc-auc = 0.315677
Epoch 8
Validation prc-auc = 0.289011
Epoch 9
Loss = 3.1752e-01, PNorm = 22.4943, GNorm = 1.4331, lr_0 = 9.9743e-04
Validation prc-auc = 0.282900
Epoch 10
Validation prc-auc = 0.347986
Epoch 11
Validation prc-auc = 0.403024
Epoch 12
Validation prc-auc = 0.404387
Epoch 13
Validation prc-auc = 0.405842
Epoch 14
Loss = 1.6363e-01, PNorm = 22.6181, GNorm = 1.0279, lr_0 = 9.8890e-04
Validation prc-auc = 0.400876
Epoch 15
Validation prc-auc = 0.387230
Epoch 16
Validation prc-auc = 0.369349
Epoch 17
Validation prc-auc = 0.372196
Epoch 18
Validation prc-auc = 0.360223
Epoch 19
Loss = 1.9562e-01, PNorm = 22.7328, GNorm = 1.8208, lr_0 = 9.8045e-04
Validation prc-auc = 0.355134
Epoch 20
Validation prc-auc = 0.366173
Epoch 21
Validation prc-auc = 0.362818
Epoch 22
Validation prc-auc = 0.411818
Epoch 23
Validation prc-auc = 0.428658
Epoch 24
Loss = 2.0368e-01, PNorm = 22.8510, GNorm = 1.3029, lr_0 = 9.7207e-04
Validation prc-auc = 0.434069
Epoch 25
Validation prc-auc = 0.362936
Epoch 26
Validation prc-auc = 0.441856
Epoch 27
Validation prc-auc = 0.455889
Epoch 28
Validation prc-auc = 0.449302
Epoch 29
Loss = 3.0779e-01, PNorm = 22.9668, GNorm = 3.6275, lr_0 = 9.6376e-04
Validation prc-auc = 0.435036
Epoch 30
Validation prc-auc = 0.382244
Epoch 31
Validation prc-auc = 0.306140
Epoch 32
Validation prc-auc = 0.337640
Epoch 33
Validation prc-auc = 0.347586
Epoch 34
Loss = 2.5127e-01, PNorm = 23.0961, GNorm = 2.5662, lr_0 = 9.5552e-04
Validation prc-auc = 0.364705
Epoch 35
Validation prc-auc = 0.382687
Epoch 36
Validation prc-auc = 0.348194
Epoch 37
Validation prc-auc = 0.369068
Epoch 38
Validation prc-auc = 0.278778
Epoch 39
Loss = 1.5030e-01, PNorm = 23.2155, GNorm = 1.4853, lr_0 = 9.4735e-04
Validation prc-auc = 0.261675
Epoch 40
Validation prc-auc = 0.255440
Epoch 41
Validation prc-auc = 0.306902
Epoch 42
Validation prc-auc = 0.338893
Epoch 43
Validation prc-auc = 0.358921
Epoch 44
Loss = 1.5743e-01, PNorm = 23.3210, GNorm = 1.4065, lr_0 = 9.3925e-04
Validation prc-auc = 0.373529
Epoch 45
Validation prc-auc = 0.374422
Epoch 46
Validation prc-auc = 0.385868
Epoch 47
Validation prc-auc = 0.386365
Epoch 48
Validation prc-auc = 0.391597
Epoch 49
Loss = 1.2286e-01, PNorm = 23.4093, GNorm = 0.7625, lr_0 = 9.3122e-04
Validation prc-auc = 0.392647
Epoch 50
Validation prc-auc = 0.412225
Epoch 51
Validation prc-auc = 0.417751
Epoch 52
Validation prc-auc = 0.419248
Epoch 53
Validation prc-auc = 0.408351
Epoch 54
Loss = 9.5901e-02, PNorm = 23.5020, GNorm = 0.8165, lr_0 = 9.2326e-04
Validation prc-auc = 0.371372
Epoch 55
Validation prc-auc = 0.365389
Epoch 56
Validation prc-auc = 0.381264
Epoch 57
Validation prc-auc = 0.391704
Epoch 58
Validation prc-auc = 0.412091
Epoch 59
Loss = 1.4560e-01, PNorm = 23.5983, GNorm = 2.5988, lr_0 = 9.1537e-04
Validation prc-auc = 0.400551
Epoch 60
Validation prc-auc = 0.388999
Epoch 61
Validation prc-auc = 0.393526
Epoch 62
Validation prc-auc = 0.393050
Epoch 63
Validation prc-auc = 0.399081
Epoch 64
Loss = 4.4485e-02, PNorm = 23.6923, GNorm = 0.5383, lr_0 = 9.0754e-04
Validation prc-auc = 0.394062
Epoch 65
Validation prc-auc = 0.394851
Epoch 66
Validation prc-auc = 0.385258
Epoch 67
Validation prc-auc = 0.378610
Epoch 68
Validation prc-auc = 0.377528
Epoch 69
Loss = 1.1919e-01, PNorm = 23.7826, GNorm = 1.5821, lr_0 = 8.9978e-04
Validation prc-auc = 0.368865
Epoch 70
Validation prc-auc = 0.395699
Epoch 71
Validation prc-auc = 0.403045
Epoch 72
Validation prc-auc = 0.410291
Epoch 73
Validation prc-auc = 0.412671
Epoch 74
Loss = 1.1828e-01, PNorm = 23.8818, GNorm = 0.9690, lr_0 = 8.9209e-04
Validation prc-auc = 0.382150
Epoch 75
Validation prc-auc = 0.400909
Epoch 76
Validation prc-auc = 0.380082
Epoch 77
Validation prc-auc = 0.374999
Epoch 78
Validation prc-auc = 0.370581
Epoch 79
Loss = 8.3314e-02, PNorm = 23.9831, GNorm = 1.5439, lr_0 = 8.8447e-04
Validation prc-auc = 0.373991
Epoch 80
Validation prc-auc = 0.357506
Epoch 81
Validation prc-auc = 0.367987
Epoch 82
Validation prc-auc = 0.380059
Epoch 83
Validation prc-auc = 0.376586
Epoch 84
Loss = 1.5560e-01, PNorm = 24.0845, GNorm = 1.4753, lr_0 = 8.7691e-04
Validation prc-auc = 0.379422
Epoch 85
Validation prc-auc = 0.378110
Epoch 86
Validation prc-auc = 0.358902
Epoch 87
Validation prc-auc = 0.353737
Epoch 88
Validation prc-auc = 0.360448
Epoch 89
Loss = 6.3708e-02, PNorm = 24.1832, GNorm = 0.5541, lr_0 = 8.6941e-04
Validation prc-auc = 0.388674
Epoch 90
Validation prc-auc = 0.387290
Epoch 91
Validation prc-auc = 0.367952
Epoch 92
Validation prc-auc = 0.369350
Epoch 93
Validation prc-auc = 0.371721
Epoch 94
Loss = 7.0626e-02, PNorm = 24.2755, GNorm = 0.9284, lr_0 = 8.6198e-04
Validation prc-auc = 0.392903
Epoch 95
Validation prc-auc = 0.392496
Epoch 96
Validation prc-auc = 0.384194
Epoch 97
Validation prc-auc = 0.379551
Epoch 98
Validation prc-auc = 0.362348
Epoch 99
Loss = 6.6740e-02, PNorm = 24.3607, GNorm = 0.7741, lr_0 = 8.5461e-04
Validation prc-auc = 0.363465
Epoch 100
Validation prc-auc = 0.359558
Epoch 101
Validation prc-auc = 0.366939
Epoch 102
Validation prc-auc = 0.392353
Epoch 103
Validation prc-auc = 0.423166
Epoch 104
Loss = 5.0546e-02, PNorm = 24.4566, GNorm = 1.3102, lr_0 = 8.4730e-04
Validation prc-auc = 0.434266
Epoch 105
Validation prc-auc = 0.443590
Epoch 106
Validation prc-auc = 0.426592
Epoch 107
Validation prc-auc = 0.413133
Epoch 108
Validation prc-auc = 0.395960
Epoch 109
Loss = 2.0757e-02, PNorm = 24.5419, GNorm = 0.3796, lr_0 = 8.4006e-04
Validation prc-auc = 0.376940
Epoch 110
Validation prc-auc = 0.369618
Epoch 111
Validation prc-auc = 0.365768
Epoch 112
Validation prc-auc = 0.361415
Epoch 113
Validation prc-auc = 0.362346
Epoch 114
Loss = 4.4207e-02, PNorm = 24.6165, GNorm = 0.6916, lr_0 = 8.3288e-04
Validation prc-auc = 0.367721
Epoch 115
Validation prc-auc = 0.378604
Epoch 116
Validation prc-auc = 0.380360
Epoch 117
Validation prc-auc = 0.387161
Epoch 118
Validation prc-auc = 0.389085
Epoch 119
Loss = 4.1403e-02, PNorm = 24.6894, GNorm = 0.9587, lr_0 = 8.2576e-04
Validation prc-auc = 0.386361
Epoch 120
Validation prc-auc = 0.390646
Epoch 121
Validation prc-auc = 0.400874
Epoch 122
Validation prc-auc = 0.404727
Epoch 123
Validation prc-auc = 0.403484
Epoch 124
Loss = 3.8173e-02, PNorm = 24.7576, GNorm = 0.2073, lr_0 = 8.1870e-04
Validation prc-auc = 0.402965
Epoch 125
Validation prc-auc = 0.384390
Epoch 126
Validation prc-auc = 0.408576
Epoch 127
Validation prc-auc = 0.391695
Epoch 128
Validation prc-auc = 0.378409
Epoch 129
Loss = 2.6522e-02, PNorm = 24.8195, GNorm = 0.6627, lr_0 = 8.1170e-04
Validation prc-auc = 0.381122
Epoch 130
Validation prc-auc = 0.376371
Epoch 131
Validation prc-auc = 0.370749
Epoch 132
Validation prc-auc = 0.368675
Epoch 133
Validation prc-auc = 0.366194
Epoch 134
Loss = 7.9482e-02, PNorm = 24.8816, GNorm = 1.3273, lr_0 = 8.0476e-04
Validation prc-auc = 0.382070
Epoch 135
Validation prc-auc = 0.389781
Epoch 136
Validation prc-auc = 0.388173
Epoch 137
Validation prc-auc = 0.386513
Epoch 138
Validation prc-auc = 0.381415
Epoch 139
Loss = 4.6063e-02, PNorm = 24.9485, GNorm = 0.1862, lr_0 = 7.9788e-04
Validation prc-auc = 0.371931
Epoch 140
Validation prc-auc = 0.363897
Epoch 141
Validation prc-auc = 0.361017
Epoch 142
Validation prc-auc = 0.367256
Epoch 143
Validation prc-auc = 0.371486
Epoch 144
Loss = 1.2179e-02, PNorm = 25.0076, GNorm = 0.1038, lr_0 = 7.9106e-04
Validation prc-auc = 0.370804
Epoch 145
Validation prc-auc = 0.380351
Epoch 146
Validation prc-auc = 0.391774
Epoch 147
Validation prc-auc = 0.394703
Epoch 148
Validation prc-auc = 0.399239
Epoch 149
Loss = 4.0643e-02, PNorm = 25.0657, GNorm = 0.3726, lr_0 = 7.8430e-04
Validation prc-auc = 0.399292
Epoch 150
Validation prc-auc = 0.382894
Epoch 151
Validation prc-auc = 0.369730
Epoch 152
Validation prc-auc = 0.347303
Epoch 153
Validation prc-auc = 0.346198
Epoch 154
Loss = 2.3524e-02, PNorm = 25.1336, GNorm = 0.2883, lr_0 = 7.7759e-04
Validation prc-auc = 0.354654
Epoch 155
Validation prc-auc = 0.362182
Epoch 156
Validation prc-auc = 0.393978
Epoch 157
Validation prc-auc = 0.398947
Epoch 158
Validation prc-auc = 0.404495
Epoch 159
Loss = 4.8272e-02, PNorm = 25.2034, GNorm = 1.5345, lr_0 = 7.7095e-04
Validation prc-auc = 0.408551
Epoch 160
Validation prc-auc = 0.411661
Epoch 161
Validation prc-auc = 0.409030
Epoch 162
Validation prc-auc = 0.370103
Epoch 163
Validation prc-auc = 0.362943
Epoch 164
Loss = 3.5506e-02, PNorm = 25.2750, GNorm = 0.9623, lr_0 = 7.6436e-04
Validation prc-auc = 0.357962
Epoch 165
Validation prc-auc = 0.368804
Epoch 166
Validation prc-auc = 0.371446
Epoch 167
Validation prc-auc = 0.370761
Epoch 168
Validation prc-auc = 0.376931
Epoch 169
Loss = 3.4030e-02, PNorm = 25.3538, GNorm = 0.4276, lr_0 = 7.5782e-04
Validation prc-auc = 0.382440
Epoch 170
Validation prc-auc = 0.385321
Epoch 171
Validation prc-auc = 0.376826
Epoch 172
Validation prc-auc = 0.366767
Epoch 173
Validation prc-auc = 0.359692
Epoch 174
Loss = 1.7471e-02, PNorm = 25.4191, GNorm = 0.4219, lr_0 = 7.5134e-04
Validation prc-auc = 0.359582
Epoch 175
Validation prc-auc = 0.357708
Epoch 176
Validation prc-auc = 0.353381
Epoch 177
Validation prc-auc = 0.347285
Epoch 178
Validation prc-auc = 0.350359
Epoch 179
Loss = 5.2214e-02, PNorm = 25.4871, GNorm = 1.2998, lr_0 = 7.4492e-04
Validation prc-auc = 0.360924
Epoch 180
Validation prc-auc = 0.372402
Epoch 181
Validation prc-auc = 0.367753
Epoch 182
Validation prc-auc = 0.342768
Epoch 183
Validation prc-auc = 0.361580
Epoch 184
Loss = 1.1867e-01, PNorm = 25.5686, GNorm = 2.3156, lr_0 = 7.3855e-04
Validation prc-auc = 0.353274
Epoch 185
Validation prc-auc = 0.354489
Epoch 186
Validation prc-auc = 0.361588
Epoch 187
Validation prc-auc = 0.369329
Epoch 188
Validation prc-auc = 0.377031
Epoch 189
Loss = 1.4780e-02, PNorm = 25.6567, GNorm = 0.2836, lr_0 = 7.3224e-04
Validation prc-auc = 0.390549
Epoch 190
Validation prc-auc = 0.398968
Epoch 191
Validation prc-auc = 0.397508
Epoch 192
Validation prc-auc = 0.399840
Epoch 193
Validation prc-auc = 0.405608
Epoch 194
Loss = 6.3636e-02, PNorm = 25.7508, GNorm = 1.1038, lr_0 = 7.2598e-04
Validation prc-auc = 0.401987
Epoch 195
Validation prc-auc = 0.401865
Epoch 196
Validation prc-auc = 0.402393
Epoch 197
Validation prc-auc = 0.398199
Epoch 198
Validation prc-auc = 0.381950
Epoch 199
Loss = 5.4889e-02, PNorm = 25.8388, GNorm = 1.0082, lr_0 = 7.1977e-04
Validation prc-auc = 0.370426
Epoch 200
Validation prc-auc = 0.362498
Epoch 201
Validation prc-auc = 0.369382
Epoch 202
Validation prc-auc = 0.368352
Epoch 203
Validation prc-auc = 0.372647
Epoch 204
Loss = 2.9874e-02, PNorm = 25.9188, GNorm = 0.5921, lr_0 = 7.1362e-04
Validation prc-auc = 0.385302
Epoch 205
Validation prc-auc = 0.387888
Epoch 206
Validation prc-auc = 0.394930
Epoch 207
Validation prc-auc = 0.403970
Epoch 208
Validation prc-auc = 0.412558
Epoch 209
Loss = 8.3123e-02, PNorm = 25.9984, GNorm = 1.7312, lr_0 = 7.0752e-04
Validation prc-auc = 0.418773
Epoch 210
Validation prc-auc = 0.414636
Epoch 211
Validation prc-auc = 0.417073
Epoch 212
Validation prc-auc = 0.416828
Epoch 213
Validation prc-auc = 0.408969
Epoch 214
Loss = 3.1537e-02, PNorm = 26.0587, GNorm = 0.5446, lr_0 = 7.0147e-04
Validation prc-auc = 0.400866
Epoch 215
Validation prc-auc = 0.380789
Epoch 216
Validation prc-auc = 0.373733
Epoch 217
Validation prc-auc = 0.371694
Epoch 218
Validation prc-auc = 0.375492
Epoch 219
Loss = 3.4242e-02, PNorm = 26.1084, GNorm = 0.7487, lr_0 = 6.9548e-04
Validation prc-auc = 0.377182
Epoch 220
Validation prc-auc = 0.388031
Epoch 221
Validation prc-auc = 0.390645
Epoch 222
Validation prc-auc = 0.403050
Epoch 223
Validation prc-auc = 0.409583
Epoch 224
Loss = 6.0864e-02, PNorm = 26.1528, GNorm = 2.7892, lr_0 = 6.8953e-04
Validation prc-auc = 0.414875
Epoch 225
Validation prc-auc = 0.411521
Epoch 226
Validation prc-auc = 0.406002
Epoch 227
Validation prc-auc = 0.408040
Epoch 228
Validation prc-auc = 0.400118
Epoch 229
Loss = 9.7144e-03, PNorm = 26.2028, GNorm = 0.1788, lr_0 = 6.8364e-04
Validation prc-auc = 0.394283
Epoch 230
Validation prc-auc = 0.395243
Epoch 231
Validation prc-auc = 0.396659
Epoch 232
Validation prc-auc = 0.402304
Epoch 233
Validation prc-auc = 0.401786
Epoch 234
Loss = 9.9589e-03, PNorm = 26.2435, GNorm = 0.1418, lr_0 = 6.7779e-04
Validation prc-auc = 0.400333
Epoch 235
Validation prc-auc = 0.404170
Epoch 236
Validation prc-auc = 0.406990
Epoch 237
Validation prc-auc = 0.414050
Epoch 238
Validation prc-auc = 0.416572
Epoch 239
Loss = 2.8327e-02, PNorm = 26.2845, GNorm = 0.2589, lr_0 = 6.7200e-04
Validation prc-auc = 0.410942
Epoch 240
Validation prc-auc = 0.409195
Epoch 241
Validation prc-auc = 0.397085
Epoch 242
Validation prc-auc = 0.388083
Epoch 243
Validation prc-auc = 0.382087
Epoch 244
Loss = 1.2956e-02, PNorm = 26.3320, GNorm = 0.1441, lr_0 = 6.6625e-04
Validation prc-auc = 0.378315
Epoch 245
Validation prc-auc = 0.371746
Epoch 246
Validation prc-auc = 0.366750
Epoch 247
Validation prc-auc = 0.370416
Epoch 248
Validation prc-auc = 0.373009
Epoch 249
Loss = 3.3376e-02, PNorm = 26.3737, GNorm = 0.8610, lr_0 = 6.6056e-04
Validation prc-auc = 0.374477
Epoch 250
Validation prc-auc = 0.373405
Epoch 251
Validation prc-auc = 0.377106
Epoch 252
Validation prc-auc = 0.380842
Epoch 253
Validation prc-auc = 0.383414
Epoch 254
Loss = 3.1168e-02, PNorm = 26.4152, GNorm = 0.7882, lr_0 = 6.5491e-04
Validation prc-auc = 0.382076
Epoch 255
Validation prc-auc = 0.387573
Epoch 256
Validation prc-auc = 0.394181
Epoch 257
Validation prc-auc = 0.395238
Epoch 258
Validation prc-auc = 0.400688
Epoch 259
Loss = 1.8895e-02, PNorm = 26.4664, GNorm = 0.3657, lr_0 = 6.4931e-04
Validation prc-auc = 0.406336
Epoch 260
Validation prc-auc = 0.404750
Epoch 261
Validation prc-auc = 0.408889
Epoch 262
Validation prc-auc = 0.408228
Epoch 263
Validation prc-auc = 0.413069
Epoch 264
Loss = 2.1449e-02, PNorm = 26.5084, GNorm = 0.9819, lr_0 = 6.4376e-04
Validation prc-auc = 0.420215
Epoch 265
Validation prc-auc = 0.421788
Epoch 266
Validation prc-auc = 0.414939
Epoch 267
Validation prc-auc = 0.411628
Epoch 268
Validation prc-auc = 0.413273
Epoch 269
Loss = 8.0250e-02, PNorm = 26.5494, GNorm = 0.9315, lr_0 = 6.3826e-04
Validation prc-auc = 0.420025
Epoch 270
Validation prc-auc = 0.426200
Epoch 271
Validation prc-auc = 0.424315
Epoch 272
Validation prc-auc = 0.429041
Epoch 273
Validation prc-auc = 0.426572
Epoch 274
Loss = 3.0916e-02, PNorm = 26.5907, GNorm = 0.4863, lr_0 = 6.3280e-04
Validation prc-auc = 0.424369
Epoch 275
Validation prc-auc = 0.418329
Epoch 276
Validation prc-auc = 0.411507
Epoch 277
Validation prc-auc = 0.401692
Epoch 278
Validation prc-auc = 0.394557
Epoch 279
Loss = 1.2118e-02, PNorm = 26.6354, GNorm = 0.1245, lr_0 = 6.2739e-04
Validation prc-auc = 0.390158
Epoch 280
Validation prc-auc = 0.381566
Epoch 281
Validation prc-auc = 0.381097
Epoch 282
Validation prc-auc = 0.378710
Epoch 283
Validation prc-auc = 0.383248
Epoch 284
Loss = 5.8893e-02, PNorm = 26.6772, GNorm = 0.1282, lr_0 = 6.2203e-04
Validation prc-auc = 0.384483
Epoch 285
Validation prc-auc = 0.382393
Epoch 286
Validation prc-auc = 0.385284
Epoch 287
Validation prc-auc = 0.390084
Epoch 288
Validation prc-auc = 0.387600
Epoch 289
Loss = 1.5422e-02, PNorm = 26.7092, GNorm = 0.5046, lr_0 = 6.1671e-04
Validation prc-auc = 0.381804
Epoch 290
Validation prc-auc = 0.380069
Epoch 291
Validation prc-auc = 0.379899
Epoch 292
Validation prc-auc = 0.383159
Epoch 293
Validation prc-auc = 0.388375
Epoch 294
Loss = 6.5907e-03, PNorm = 26.7430, GNorm = 0.1716, lr_0 = 6.1144e-04
Validation prc-auc = 0.392728
Epoch 295
Validation prc-auc = 0.405365
Epoch 296
Validation prc-auc = 0.406383
Epoch 297
Validation prc-auc = 0.406497
Epoch 298
Validation prc-auc = 0.404884
Epoch 299
Loss = 1.2680e-02, PNorm = 26.7739, GNorm = 0.6696, lr_0 = 6.0621e-04
Validation prc-auc = 0.407720
Model 0 best validation prc-auc = 0.495846 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.477518
Ensemble test prc-auc = 0.477518
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.185963
Epoch 1
Validation prc-auc = 0.379762
Epoch 2
Validation prc-auc = 0.414916
Epoch 3
Validation prc-auc = 0.421823
Epoch 4
Loss = 4.6606e-01, PNorm = 22.4134, GNorm = 2.4206, lr_0 = 6.5000e-04
Validation prc-auc = 0.394183
Epoch 5
Validation prc-auc = 0.426233
Epoch 6
Validation prc-auc = 0.364229
Epoch 7
Validation prc-auc = 0.349586
Epoch 8
Validation prc-auc = 0.364933
Epoch 9
Loss = 3.5916e-01, PNorm = 22.5002, GNorm = 1.9979, lr_0 = 9.9743e-04
Validation prc-auc = 0.313643
Epoch 10
Validation prc-auc = 0.296969
Epoch 11
Validation prc-auc = 0.294594
Epoch 12
Validation prc-auc = 0.306893
Epoch 13
Validation prc-auc = 0.318149
Epoch 14
Loss = 2.4692e-01, PNorm = 22.6199, GNorm = 2.1053, lr_0 = 9.8890e-04
Validation prc-auc = 0.371139
Epoch 15
Validation prc-auc = 0.304006
Epoch 16
Validation prc-auc = 0.290628
Epoch 17
Validation prc-auc = 0.280614
Epoch 18
Validation prc-auc = 0.272853
Epoch 19
Loss = 1.8607e-01, PNorm = 22.7368, GNorm = 1.6955, lr_0 = 9.8045e-04
Validation prc-auc = 0.276438
Epoch 20
Validation prc-auc = 0.279295
Epoch 21
Validation prc-auc = 0.264912
Epoch 22
Validation prc-auc = 0.265387
Epoch 23
Validation prc-auc = 0.265914
Epoch 24
Loss = 1.6447e-01, PNorm = 22.8401, GNorm = 2.3258, lr_0 = 9.7207e-04
Validation prc-auc = 0.277662
Epoch 25
Validation prc-auc = 0.292094
Epoch 26
Validation prc-auc = 0.294929
Epoch 27
Validation prc-auc = 0.291785
Epoch 28
Validation prc-auc = 0.295456
Epoch 29
Loss = 2.2762e-01, PNorm = 22.9389, GNorm = 1.9084, lr_0 = 9.6376e-04
Validation prc-auc = 0.298313
Epoch 30
Validation prc-auc = 0.303745
Epoch 31
Validation prc-auc = 0.363509
Epoch 32
Validation prc-auc = 0.338805
Epoch 33
Validation prc-auc = 0.334968
Epoch 34
Loss = 2.0049e-01, PNorm = 23.0404, GNorm = 1.3308, lr_0 = 9.5552e-04
Validation prc-auc = 0.330560
Epoch 35
Validation prc-auc = 0.345619
Epoch 36
Validation prc-auc = 0.334246
Epoch 37
Validation prc-auc = 0.326510
Epoch 38
Validation prc-auc = 0.362932
Epoch 39
Loss = 1.7349e-01, PNorm = 23.1409, GNorm = 1.9703, lr_0 = 9.4735e-04
Validation prc-auc = 0.377769
Epoch 40
Validation prc-auc = 0.400063
Epoch 41
Validation prc-auc = 0.387773
Epoch 42
Validation prc-auc = 0.374665
Epoch 43
Validation prc-auc = 0.368528
Epoch 44
Loss = 1.3923e-01, PNorm = 23.2406, GNorm = 0.8797, lr_0 = 9.3925e-04
Validation prc-auc = 0.284983
Epoch 45
Validation prc-auc = 0.355454
Epoch 46
Validation prc-auc = 0.346213
Epoch 47
Validation prc-auc = 0.350451
Epoch 48
Validation prc-auc = 0.354094
Epoch 49
Loss = 1.0720e-01, PNorm = 23.3496, GNorm = 1.0691, lr_0 = 9.3122e-04
Validation prc-auc = 0.378243
Epoch 50
Validation prc-auc = 0.396869
Epoch 51
Validation prc-auc = 0.395477
Epoch 52
Validation prc-auc = 0.352292
Epoch 53
Validation prc-auc = 0.342415
Epoch 54
Loss = 9.5921e-02, PNorm = 23.4586, GNorm = 1.5287, lr_0 = 9.2326e-04
Validation prc-auc = 0.331246
Epoch 55
Validation prc-auc = 0.304628
Epoch 56
Validation prc-auc = 0.302452
Epoch 57
Validation prc-auc = 0.302661
Epoch 58
Validation prc-auc = 0.325332
Epoch 59
Loss = 1.5364e-01, PNorm = 23.5687, GNorm = 1.4356, lr_0 = 9.1537e-04
Validation prc-auc = 0.360471
Epoch 60
Validation prc-auc = 0.387464
Epoch 61
Validation prc-auc = 0.375160
Epoch 62
Validation prc-auc = 0.390557
Epoch 63
Validation prc-auc = 0.393024
Epoch 64
Loss = 9.6065e-02, PNorm = 23.6808, GNorm = 1.1502, lr_0 = 9.0754e-04
Validation prc-auc = 0.401220
Epoch 65
Validation prc-auc = 0.388115
Epoch 66
Validation prc-auc = 0.354223
Epoch 67
Validation prc-auc = 0.281169
Epoch 68
Validation prc-auc = 0.269903
Epoch 69
Loss = 1.0284e-01, PNorm = 23.7900, GNorm = 0.7461, lr_0 = 8.9978e-04
Validation prc-auc = 0.268207
Epoch 70
Validation prc-auc = 0.325652
Epoch 71
Validation prc-auc = 0.332191
Epoch 72
Validation prc-auc = 0.373455
Epoch 73
Validation prc-auc = 0.400766
Epoch 74
Loss = 5.2063e-02, PNorm = 23.8879, GNorm = 1.3239, lr_0 = 8.9209e-04
Validation prc-auc = 0.412685
Epoch 75
Validation prc-auc = 0.421779
Epoch 76
Validation prc-auc = 0.417260
Epoch 77
Validation prc-auc = 0.400833
Epoch 78
Validation prc-auc = 0.380653
Epoch 79
Loss = 7.7268e-02, PNorm = 23.9858, GNorm = 1.5439, lr_0 = 8.8447e-04
Validation prc-auc = 0.354552
Epoch 80
Validation prc-auc = 0.354481
Epoch 81
Validation prc-auc = 0.370806
Epoch 82
Validation prc-auc = 0.350032
Epoch 83
Validation prc-auc = 0.358327
Epoch 84
Loss = 1.2187e-01, PNorm = 24.0960, GNorm = 1.5852, lr_0 = 8.7691e-04
Validation prc-auc = 0.377592
Epoch 85
Validation prc-auc = 0.365039
Epoch 86
Validation prc-auc = 0.265346
Epoch 87
Validation prc-auc = 0.327898
Epoch 88
Validation prc-auc = 0.374505
Epoch 89
Loss = 7.4053e-02, PNorm = 24.2029, GNorm = 0.3226, lr_0 = 8.6941e-04
Validation prc-auc = 0.381115
Epoch 90
Validation prc-auc = 0.393860
Epoch 91
Validation prc-auc = 0.394397
Epoch 92
Validation prc-auc = 0.413319
Epoch 93
Validation prc-auc = 0.403939
Epoch 94
Loss = 8.3099e-02, PNorm = 24.2933, GNorm = 1.3893, lr_0 = 8.6198e-04
Validation prc-auc = 0.391360
Epoch 95
Validation prc-auc = 0.372963
Epoch 96
Validation prc-auc = 0.372519
Epoch 97
Validation prc-auc = 0.372988
Epoch 98
Validation prc-auc = 0.389028
Epoch 99
Loss = 6.7098e-02, PNorm = 24.3748, GNorm = 0.8812, lr_0 = 8.5461e-04
Validation prc-auc = 0.388960
Epoch 100
Validation prc-auc = 0.395528
Epoch 101
Validation prc-auc = 0.396332
Epoch 102
Validation prc-auc = 0.377191
Epoch 103
Validation prc-auc = 0.370592
Epoch 104
Loss = 6.5066e-02, PNorm = 24.4568, GNorm = 0.9289, lr_0 = 8.4730e-04
Validation prc-auc = 0.370581
Epoch 105
Validation prc-auc = 0.380009
Epoch 106
Validation prc-auc = 0.388873
Epoch 107
Validation prc-auc = 0.417899
Epoch 108
Validation prc-auc = 0.423109
Epoch 109
Loss = 7.9875e-02, PNorm = 24.5611, GNorm = 0.4667, lr_0 = 8.4006e-04
Validation prc-auc = 0.407442
Epoch 110
Validation prc-auc = 0.376648
Epoch 111
Validation prc-auc = 0.370509
Epoch 112
Validation prc-auc = 0.388055
Epoch 113
Validation prc-auc = 0.372409
Epoch 114
Loss = 5.4420e-02, PNorm = 24.6796, GNorm = 0.8490, lr_0 = 8.3288e-04
Validation prc-auc = 0.371025
Epoch 115
Validation prc-auc = 0.378192
Epoch 116
Validation prc-auc = 0.401231
Epoch 117
Validation prc-auc = 0.407362
Epoch 118
Validation prc-auc = 0.417577
Epoch 119
Loss = 8.5586e-02, PNorm = 24.7701, GNorm = 1.6892, lr_0 = 8.2576e-04
Validation prc-auc = 0.415105
Epoch 120
Validation prc-auc = 0.420089
Epoch 121
Validation prc-auc = 0.401140
Epoch 122
Validation prc-auc = 0.388440
Epoch 123
Validation prc-auc = 0.390626
Epoch 124
Loss = 5.7151e-02, PNorm = 24.8527, GNorm = 1.4008, lr_0 = 8.1870e-04
Validation prc-auc = 0.389508
Epoch 125
Validation prc-auc = 0.386662
Epoch 126
Validation prc-auc = 0.375438
Epoch 127
Validation prc-auc = 0.365690
Epoch 128
Validation prc-auc = 0.365778
Epoch 129
Loss = 3.3546e-02, PNorm = 24.9381, GNorm = 0.6218, lr_0 = 8.1170e-04
Validation prc-auc = 0.370131
Epoch 130
Validation prc-auc = 0.381021
Epoch 131
Validation prc-auc = 0.399859
Epoch 132
Validation prc-auc = 0.402429
Epoch 133
Validation prc-auc = 0.405905
Epoch 134
Loss = 2.6392e-02, PNorm = 25.0175, GNorm = 0.7289, lr_0 = 8.0476e-04
Validation prc-auc = 0.398728
Epoch 135
Validation prc-auc = 0.398161
Epoch 136
Validation prc-auc = 0.406524
Epoch 137
Validation prc-auc = 0.406722
Epoch 138
Validation prc-auc = 0.406025
Epoch 139
Loss = 2.0735e-02, PNorm = 25.0889, GNorm = 0.2463, lr_0 = 7.9788e-04
Validation prc-auc = 0.401284
Epoch 140
Validation prc-auc = 0.404463
Epoch 141
Validation prc-auc = 0.409342
Epoch 142
Validation prc-auc = 0.408216
Epoch 143
Validation prc-auc = 0.377045
Epoch 144
Loss = 2.1041e-02, PNorm = 25.1487, GNorm = 0.3955, lr_0 = 7.9106e-04
Validation prc-auc = 0.365296
Epoch 145
Validation prc-auc = 0.365257
Epoch 146
Validation prc-auc = 0.363820
Epoch 147
Validation prc-auc = 0.366803
Epoch 148
Validation prc-auc = 0.370202
Epoch 149
Loss = 3.3110e-02, PNorm = 25.2065, GNorm = 0.5450, lr_0 = 7.8430e-04
Validation prc-auc = 0.362888
Epoch 150
Validation prc-auc = 0.361684
Epoch 151
Validation prc-auc = 0.359825
Epoch 152
Validation prc-auc = 0.362288
Epoch 153
Validation prc-auc = 0.395369
Epoch 154
Loss = 3.8723e-02, PNorm = 25.2637, GNorm = 0.0803, lr_0 = 7.7759e-04
Validation prc-auc = 0.405937
Epoch 155
Validation prc-auc = 0.412736
Epoch 156
Validation prc-auc = 0.413173
Epoch 157
Validation prc-auc = 0.410930
Epoch 158
Validation prc-auc = 0.409053
Epoch 159
Loss = 2.3724e-02, PNorm = 25.3239, GNorm = 0.4766, lr_0 = 7.7095e-04
Validation prc-auc = 0.411087
Epoch 160
Validation prc-auc = 0.411582
Epoch 161
Validation prc-auc = 0.380573
Epoch 162
Validation prc-auc = 0.371848
Epoch 163
Validation prc-auc = 0.354195
Epoch 164
Loss = 1.4913e-02, PNorm = 25.3814, GNorm = 0.1837, lr_0 = 7.6436e-04
Validation prc-auc = 0.353703
Epoch 165
Validation prc-auc = 0.355841
Epoch 166
Validation prc-auc = 0.361830
Epoch 167
Validation prc-auc = 0.391391
Epoch 168
Validation prc-auc = 0.395912
Epoch 169
Loss = 5.4542e-02, PNorm = 25.4433, GNorm = 0.8743, lr_0 = 7.5782e-04
Validation prc-auc = 0.407204
Epoch 170
Validation prc-auc = 0.422723
Epoch 171
Validation prc-auc = 0.429382
Epoch 172
Validation prc-auc = 0.430312
Epoch 173
Validation prc-auc = 0.430567
Epoch 174
Loss = 2.0384e-02, PNorm = 25.5009, GNorm = 0.2862, lr_0 = 7.5134e-04
Validation prc-auc = 0.429270
Epoch 175
Validation prc-auc = 0.437543
Epoch 176
Validation prc-auc = 0.429391
Epoch 177
Validation prc-auc = 0.419820
Epoch 178
Validation prc-auc = 0.416489
Epoch 179
Loss = 1.7771e-02, PNorm = 25.5475, GNorm = 0.2826, lr_0 = 7.4492e-04
Validation prc-auc = 0.409471
Epoch 180
Validation prc-auc = 0.412397
Epoch 181
Validation prc-auc = 0.395364
Epoch 182
Validation prc-auc = 0.376620
Epoch 183
Validation prc-auc = 0.378608
Epoch 184
Loss = 8.4014e-02, PNorm = 25.5969, GNorm = 2.3155, lr_0 = 7.3855e-04
Validation prc-auc = 0.400156
Epoch 185
Validation prc-auc = 0.402790
Epoch 186
Validation prc-auc = 0.403041
Epoch 187
Validation prc-auc = 0.407770
Epoch 188
Validation prc-auc = 0.402983
Epoch 189
Loss = 6.1812e-02, PNorm = 25.6560, GNorm = 0.8001, lr_0 = 7.3224e-04
Validation prc-auc = 0.385736
Epoch 190
Validation prc-auc = 0.385956
Epoch 191
Validation prc-auc = 0.384035
Epoch 192
Validation prc-auc = 0.385734
Epoch 193
Validation prc-auc = 0.392793
Epoch 194
Loss = 2.8700e-02, PNorm = 25.7063, GNorm = 0.3193, lr_0 = 7.2598e-04
Validation prc-auc = 0.402812
Epoch 195
Validation prc-auc = 0.408062
Epoch 196
Validation prc-auc = 0.409550
Epoch 197
Validation prc-auc = 0.411986
Epoch 198
Validation prc-auc = 0.401081
Epoch 199
Loss = 4.7524e-02, PNorm = 25.7697, GNorm = 0.8953, lr_0 = 7.1977e-04
Validation prc-auc = 0.392721
Epoch 200
Validation prc-auc = 0.379106
Epoch 201
Validation prc-auc = 0.371397
Epoch 202
Validation prc-auc = 0.368474
Epoch 203
Validation prc-auc = 0.365341
Epoch 204
Loss = 5.6839e-02, PNorm = 25.8417, GNorm = 1.5089, lr_0 = 7.1362e-04
Validation prc-auc = 0.369827
Epoch 205
Validation prc-auc = 0.373526
Epoch 206
Validation prc-auc = 0.373826
Epoch 207
Validation prc-auc = 0.373078
Epoch 208
Validation prc-auc = 0.378857
Epoch 209
Loss = 1.8480e-02, PNorm = 25.9101, GNorm = 0.4003, lr_0 = 7.0752e-04
Validation prc-auc = 0.390802
Epoch 210
Validation prc-auc = 0.402446
Epoch 211
Validation prc-auc = 0.420207
Epoch 212
Validation prc-auc = 0.425534
Epoch 213
Validation prc-auc = 0.422646
Epoch 214
Loss = 4.4084e-02, PNorm = 25.9708, GNorm = 1.2418, lr_0 = 7.0147e-04
Validation prc-auc = 0.420537
Epoch 215
Validation prc-auc = 0.431104
Epoch 216
Validation prc-auc = 0.436478
Epoch 217
Validation prc-auc = 0.434367
Epoch 218
Validation prc-auc = 0.427191
Epoch 219
Loss = 4.6744e-02, PNorm = 26.0219, GNorm = 0.3401, lr_0 = 6.9548e-04
Validation prc-auc = 0.418007
Epoch 220
Validation prc-auc = 0.405483
Epoch 221
Validation prc-auc = 0.408367
Epoch 222
Validation prc-auc = 0.408995
Epoch 223
Validation prc-auc = 0.403859
Epoch 224
Loss = 1.5869e-02, PNorm = 26.0814, GNorm = 0.3348, lr_0 = 6.8953e-04
Validation prc-auc = 0.402458
Epoch 225
Validation prc-auc = 0.387852
Epoch 226
Validation prc-auc = 0.377340
Epoch 227
Validation prc-auc = 0.373346
Epoch 228
Validation prc-auc = 0.372882
Epoch 229
Loss = 5.7248e-02, PNorm = 26.1395, GNorm = 1.6736, lr_0 = 6.8364e-04
Validation prc-auc = 0.383078
Epoch 230
Validation prc-auc = 0.386082
Epoch 231
Validation prc-auc = 0.395124
Epoch 232
Validation prc-auc = 0.399883
Epoch 233
Validation prc-auc = 0.397369
Epoch 234
Loss = 1.7837e-02, PNorm = 26.1973, GNorm = 0.3321, lr_0 = 6.7779e-04
Validation prc-auc = 0.397234
Epoch 235
Validation prc-auc = 0.400983
Epoch 236
Validation prc-auc = 0.396929
Epoch 237
Validation prc-auc = 0.391217
Epoch 238
Validation prc-auc = 0.367538
Epoch 239
Loss = 4.7028e-02, PNorm = 26.2441, GNorm = 0.8679, lr_0 = 6.7200e-04
Validation prc-auc = 0.368038
Epoch 240
Validation prc-auc = 0.371591
Epoch 241
Validation prc-auc = 0.370118
Epoch 242
Validation prc-auc = 0.371995
Epoch 243
Validation prc-auc = 0.367540
Epoch 244
Loss = 7.1649e-02, PNorm = 26.2873, GNorm = 0.4017, lr_0 = 6.6625e-04
Validation prc-auc = 0.366595
Epoch 245
Validation prc-auc = 0.369602
Epoch 246
Validation prc-auc = 0.370538
Epoch 247
Validation prc-auc = 0.392247
Epoch 248
Validation prc-auc = 0.388403
Epoch 249
Loss = 4.0106e-02, PNorm = 26.3349, GNorm = 0.4544, lr_0 = 6.6056e-04
Validation prc-auc = 0.395914
Epoch 250
Validation prc-auc = 0.400258
Epoch 251
Validation prc-auc = 0.398639
Epoch 252
Validation prc-auc = 0.397209
Epoch 253
Validation prc-auc = 0.391322
Epoch 254
Loss = 1.7358e-02, PNorm = 26.3820, GNorm = 0.4787, lr_0 = 6.5491e-04
Validation prc-auc = 0.389877
Epoch 255
Validation prc-auc = 0.393566
Epoch 256
Validation prc-auc = 0.390909
Epoch 257
Validation prc-auc = 0.391461
Epoch 258
Validation prc-auc = 0.386321
Epoch 259
Loss = 2.2086e-02, PNorm = 26.4270, GNorm = 0.6780, lr_0 = 6.4931e-04
Validation prc-auc = 0.386284
Epoch 260
Validation prc-auc = 0.391849
Epoch 261
Validation prc-auc = 0.395795
Epoch 262
Validation prc-auc = 0.400523
Epoch 263
Validation prc-auc = 0.402495
Epoch 264
Loss = 3.1988e-02, PNorm = 26.4625, GNorm = 1.6947, lr_0 = 6.4376e-04
Validation prc-auc = 0.400429
Epoch 265
Validation prc-auc = 0.396426
Epoch 266
Validation prc-auc = 0.398241
Epoch 267
Validation prc-auc = 0.396933
Epoch 268
Validation prc-auc = 0.396415
Epoch 269
Loss = 7.3008e-03, PNorm = 26.4916, GNorm = 0.0929, lr_0 = 6.3826e-04
Validation prc-auc = 0.394213
Epoch 270
Validation prc-auc = 0.391361
Epoch 271
Validation prc-auc = 0.391183
Epoch 272
Validation prc-auc = 0.392890
Epoch 273
Validation prc-auc = 0.392497
Epoch 274
Loss = 1.8210e-02, PNorm = 26.5161, GNorm = 0.2122, lr_0 = 6.3280e-04
Validation prc-auc = 0.392562
Epoch 275
Validation prc-auc = 0.390391
Epoch 276
Validation prc-auc = 0.389176
Epoch 277
Validation prc-auc = 0.389295
Epoch 278
Validation prc-auc = 0.393431
Epoch 279
Loss = 1.0658e-02, PNorm = 26.5420, GNorm = 0.0982, lr_0 = 6.2739e-04
Validation prc-auc = 0.395177
Epoch 280
Validation prc-auc = 0.395212
Epoch 281
Validation prc-auc = 0.394340
Epoch 282
Validation prc-auc = 0.389542
Epoch 283
Validation prc-auc = 0.383361
Epoch 284
Loss = 1.1820e-02, PNorm = 26.5678, GNorm = 0.4539, lr_0 = 6.2203e-04
Validation prc-auc = 0.383465
Epoch 285
Validation prc-auc = 0.382141
Epoch 286
Validation prc-auc = 0.382114
Epoch 287
Validation prc-auc = 0.381611
Epoch 288
Validation prc-auc = 0.379759
Epoch 289
Loss = 5.1142e-03, PNorm = 26.5924, GNorm = 0.0732, lr_0 = 6.1671e-04
Validation prc-auc = 0.375710
Epoch 290
Validation prc-auc = 0.371216
Epoch 291
Validation prc-auc = 0.371540
Epoch 292
Validation prc-auc = 0.373039
Epoch 293
Validation prc-auc = 0.377255
Epoch 294
Loss = 1.6783e-02, PNorm = 26.6202, GNorm = 0.1165, lr_0 = 6.1144e-04
Validation prc-auc = 0.387364
Epoch 295
Validation prc-auc = 0.406020
Epoch 296
Validation prc-auc = 0.410347
Epoch 297
Validation prc-auc = 0.417009
Epoch 298
Validation prc-auc = 0.420717
Epoch 299
Loss = 5.4873e-03, PNorm = 26.6474, GNorm = 0.1405, lr_0 = 6.0621e-04
Validation prc-auc = 0.418758
Model 0 best validation prc-auc = 0.437543 on epoch 175
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.379822
Ensemble test prc-auc = 0.379822
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.242287
Epoch 1
Validation prc-auc = 0.403467
Epoch 2
Validation prc-auc = 0.418027
Epoch 3
Validation prc-auc = 0.425411
Epoch 4
Loss = 4.9878e-01, PNorm = 22.4117, GNorm = 2.5206, lr_0 = 6.5000e-04
Validation prc-auc = 0.415503
Epoch 5
Validation prc-auc = 0.389191
Epoch 6
Validation prc-auc = 0.371724
Epoch 7
Validation prc-auc = 0.355799
Epoch 8
Validation prc-auc = 0.321823
Epoch 9
Loss = 2.6514e-01, PNorm = 22.4989, GNorm = 1.8485, lr_0 = 9.9743e-04
Validation prc-auc = 0.287168
Epoch 10
Validation prc-auc = 0.344719
Epoch 11
Validation prc-auc = 0.410134
Epoch 12
Validation prc-auc = 0.411302
Epoch 13
Validation prc-auc = 0.436716
Epoch 14
Loss = 2.1935e-01, PNorm = 22.6326, GNorm = 1.0189, lr_0 = 9.8890e-04
Validation prc-auc = 0.424838
Epoch 15
Validation prc-auc = 0.421200
Epoch 16
Validation prc-auc = 0.418354
Epoch 17
Validation prc-auc = 0.399257
Epoch 18
Validation prc-auc = 0.363388
Epoch 19
Loss = 1.6636e-01, PNorm = 22.7625, GNorm = 0.9384, lr_0 = 9.8045e-04
Validation prc-auc = 0.336754
Epoch 20
Validation prc-auc = 0.348816
Epoch 21
Validation prc-auc = 0.374545
Epoch 22
Validation prc-auc = 0.388569
Epoch 23
Validation prc-auc = 0.411091
Epoch 24
Loss = 1.5615e-01, PNorm = 22.8768, GNorm = 1.5705, lr_0 = 9.7207e-04
Validation prc-auc = 0.419600
Epoch 25
Validation prc-auc = 0.411963
Epoch 26
Validation prc-auc = 0.429059
Epoch 27
Validation prc-auc = 0.422585
Epoch 28
Validation prc-auc = 0.419261
Epoch 29
Loss = 1.5903e-01, PNorm = 22.9843, GNorm = 2.0628, lr_0 = 9.6376e-04
Validation prc-auc = 0.423142
Epoch 30
Validation prc-auc = 0.365057
Epoch 31
Validation prc-auc = 0.295499
Epoch 32
Validation prc-auc = 0.315976
Epoch 33
Validation prc-auc = 0.392842
Epoch 34
Loss = 1.8338e-01, PNorm = 23.0937, GNorm = 1.3460, lr_0 = 9.5552e-04
Validation prc-auc = 0.430112
Epoch 35
Validation prc-auc = 0.453275
Epoch 36
Validation prc-auc = 0.463865
Epoch 37
Validation prc-auc = 0.444935
Epoch 38
Validation prc-auc = 0.444859
Epoch 39
Loss = 1.9251e-01, PNorm = 23.2029, GNorm = 1.4109, lr_0 = 9.4735e-04
Validation prc-auc = 0.426795
Epoch 40
Validation prc-auc = 0.422126
Epoch 41
Validation prc-auc = 0.429104
Epoch 42
Validation prc-auc = 0.435167
Epoch 43
Validation prc-auc = 0.436325
Epoch 44
Loss = 2.1133e-01, PNorm = 23.3106, GNorm = 1.2820, lr_0 = 9.3925e-04
Validation prc-auc = 0.427521
Epoch 45
Validation prc-auc = 0.429238
Epoch 46
Validation prc-auc = 0.416706
Epoch 47
Validation prc-auc = 0.436582
Epoch 48
Validation prc-auc = 0.434866
Epoch 49
Loss = 1.0353e-01, PNorm = 23.4164, GNorm = 1.1709, lr_0 = 9.3122e-04
Validation prc-auc = 0.437708
Epoch 50
Validation prc-auc = 0.442912
Epoch 51
Validation prc-auc = 0.433893
Epoch 52
Validation prc-auc = 0.416653
Epoch 53
Validation prc-auc = 0.406714
Epoch 54
Loss = 8.6786e-02, PNorm = 23.5164, GNorm = 1.7003, lr_0 = 9.2326e-04
Validation prc-auc = 0.388993
Epoch 55
Validation prc-auc = 0.369601
Epoch 56
Validation prc-auc = 0.384260
Epoch 57
Validation prc-auc = 0.399934
Epoch 58
Validation prc-auc = 0.415455
Epoch 59
Loss = 5.3566e-02, PNorm = 23.6160, GNorm = 0.5354, lr_0 = 9.1537e-04
Validation prc-auc = 0.413862
Epoch 60
Validation prc-auc = 0.413859
Epoch 61
Validation prc-auc = 0.410233
Epoch 62
Validation prc-auc = 0.377365
Epoch 63
Validation prc-auc = 0.365309
Epoch 64
Loss = 1.3738e-01, PNorm = 23.7215, GNorm = 0.5778, lr_0 = 9.0754e-04
Validation prc-auc = 0.357585
Epoch 65
Validation prc-auc = 0.367873
Epoch 66
Validation prc-auc = 0.367068
Epoch 67
Validation prc-auc = 0.380364
Epoch 68
Validation prc-auc = 0.367508
Epoch 69
Loss = 7.5044e-02, PNorm = 23.8280, GNorm = 1.0496, lr_0 = 8.9978e-04
Validation prc-auc = 0.392701
Epoch 70
Validation prc-auc = 0.374848
Epoch 71
Validation prc-auc = 0.400895
Epoch 72
Validation prc-auc = 0.404963
Epoch 73
Validation prc-auc = 0.413961
Epoch 74
Loss = 4.0008e-02, PNorm = 23.9382, GNorm = 0.3242, lr_0 = 8.9209e-04
Validation prc-auc = 0.421079
Epoch 75
Validation prc-auc = 0.419239
Epoch 76
Validation prc-auc = 0.404483
Epoch 77
Validation prc-auc = 0.389066
Epoch 78
Validation prc-auc = 0.386915
Epoch 79
Loss = 1.0624e-01, PNorm = 24.0349, GNorm = 1.5421, lr_0 = 8.8447e-04
Validation prc-auc = 0.382892
Epoch 80
Validation prc-auc = 0.382272
Epoch 81
Validation prc-auc = 0.365957
Epoch 82
Validation prc-auc = 0.374388
Epoch 83
Validation prc-auc = 0.364732
Epoch 84
Loss = 5.9400e-02, PNorm = 24.1301, GNorm = 1.0832, lr_0 = 8.7691e-04
Validation prc-auc = 0.354032
Epoch 85
Validation prc-auc = 0.349974
Epoch 86
Validation prc-auc = 0.347081
Epoch 87
Validation prc-auc = 0.325064
Epoch 88
Validation prc-auc = 0.340010
Epoch 89
Loss = 5.0174e-02, PNorm = 24.2247, GNorm = 1.4994, lr_0 = 8.6941e-04
Validation prc-auc = 0.385876
Epoch 90
Validation prc-auc = 0.402936
Epoch 91
Validation prc-auc = 0.412416
Epoch 92
Validation prc-auc = 0.410696
Epoch 93
Validation prc-auc = 0.407599
Epoch 94
Loss = 4.1366e-02, PNorm = 24.3157, GNorm = 1.0890, lr_0 = 8.6198e-04
Validation prc-auc = 0.400003
Epoch 95
Validation prc-auc = 0.399927
Epoch 96
Validation prc-auc = 0.404325
Epoch 97
Validation prc-auc = 0.415146
Epoch 98
Validation prc-auc = 0.427722
Epoch 99
Loss = 1.4362e-01, PNorm = 24.4184, GNorm = 2.3535, lr_0 = 8.5461e-04
Validation prc-auc = 0.423205
Epoch 100
Validation prc-auc = 0.420104
Epoch 101
Validation prc-auc = 0.410780
Epoch 102
Validation prc-auc = 0.401118
Epoch 103
Validation prc-auc = 0.402229
Epoch 104
Loss = 3.5456e-02, PNorm = 24.5316, GNorm = 0.5375, lr_0 = 8.4730e-04
Validation prc-auc = 0.413808
Epoch 105
Validation prc-auc = 0.391708
Epoch 106
Validation prc-auc = 0.380494
Epoch 107
Validation prc-auc = 0.370286
Epoch 108
Validation prc-auc = 0.378108
Epoch 109
Loss = 4.0646e-02, PNorm = 24.6326, GNorm = 0.6866, lr_0 = 8.4006e-04
Validation prc-auc = 0.390791
Epoch 110
Validation prc-auc = 0.389010
Epoch 111
Validation prc-auc = 0.431447
Epoch 112
Validation prc-auc = 0.430545
Epoch 113
Validation prc-auc = 0.437532
Epoch 114
Loss = 4.7008e-02, PNorm = 24.7150, GNorm = 1.1531, lr_0 = 8.3288e-04
Validation prc-auc = 0.438970
Epoch 115
Validation prc-auc = 0.448805
Epoch 116
Validation prc-auc = 0.455183
Epoch 117
Validation prc-auc = 0.450741
Epoch 118
Validation prc-auc = 0.439712
Epoch 119
Loss = 5.7881e-02, PNorm = 24.8026, GNorm = 0.8518, lr_0 = 8.2576e-04
Validation prc-auc = 0.437623
Epoch 120
Validation prc-auc = 0.431983
Epoch 121
Validation prc-auc = 0.440137
Epoch 122
Validation prc-auc = 0.448149
Epoch 123
Validation prc-auc = 0.451545
Epoch 124
Loss = 2.5667e-02, PNorm = 24.8837, GNorm = 0.2009, lr_0 = 8.1870e-04
Validation prc-auc = 0.455117
Epoch 125
Validation prc-auc = 0.457163
Epoch 126
Validation prc-auc = 0.450631
Epoch 127
Validation prc-auc = 0.423484
Epoch 128
Validation prc-auc = 0.415632
Epoch 129
Loss = 5.5094e-02, PNorm = 24.9490, GNorm = 0.7947, lr_0 = 8.1170e-04
Validation prc-auc = 0.419545
Epoch 130
Validation prc-auc = 0.427152
Epoch 131
Validation prc-auc = 0.441793
Epoch 132
Validation prc-auc = 0.425793
Epoch 133
Validation prc-auc = 0.421838
Epoch 134
Loss = 3.9393e-02, PNorm = 25.0304, GNorm = 0.3529, lr_0 = 8.0476e-04
Validation prc-auc = 0.413613
Epoch 135
Validation prc-auc = 0.418358
Epoch 136
Validation prc-auc = 0.423164
Epoch 137
Validation prc-auc = 0.425544
Epoch 138
Validation prc-auc = 0.425654
Epoch 139
Loss = 3.5653e-02, PNorm = 25.1152, GNorm = 0.0995, lr_0 = 7.9788e-04
Validation prc-auc = 0.426001
Epoch 140
Validation prc-auc = 0.424275
Epoch 141
Validation prc-auc = 0.424678
Epoch 142
Validation prc-auc = 0.402336
Epoch 143
Validation prc-auc = 0.388131
Epoch 144
Loss = 6.2214e-02, PNorm = 25.1865, GNorm = 0.8150, lr_0 = 7.9106e-04
Validation prc-auc = 0.377557
Epoch 145
Validation prc-auc = 0.364732
Epoch 146
Validation prc-auc = 0.369528
Epoch 147
Validation prc-auc = 0.378148
Epoch 148
Validation prc-auc = 0.387537
Epoch 149
Loss = 3.1240e-02, PNorm = 25.2565, GNorm = 0.5664, lr_0 = 7.8430e-04
Validation prc-auc = 0.419450
Epoch 150
Validation prc-auc = 0.437563
Epoch 151
Validation prc-auc = 0.436075
Epoch 152
Validation prc-auc = 0.425951
Epoch 153
Validation prc-auc = 0.417540
Epoch 154
Loss = 5.4661e-02, PNorm = 25.3163, GNorm = 0.9172, lr_0 = 7.7759e-04
Validation prc-auc = 0.407086
Epoch 155
Validation prc-auc = 0.393007
Epoch 156
Validation prc-auc = 0.384852
Epoch 157
Validation prc-auc = 0.376875
Epoch 158
Validation prc-auc = 0.388132
Epoch 159
Loss = 9.3290e-02, PNorm = 25.3807, GNorm = 1.9144, lr_0 = 7.7095e-04
Validation prc-auc = 0.387305
Epoch 160
Validation prc-auc = 0.395782
Epoch 161
Validation prc-auc = 0.402225
Epoch 162
Validation prc-auc = 0.407483
Epoch 163
Validation prc-auc = 0.416695
Epoch 164
Loss = 2.8997e-02, PNorm = 25.4512, GNorm = 0.1943, lr_0 = 7.6436e-04
Validation prc-auc = 0.423238
Epoch 165
Validation prc-auc = 0.432327
Epoch 166
Validation prc-auc = 0.429508
Epoch 167
Validation prc-auc = 0.416385
Epoch 168
Validation prc-auc = 0.404860
Epoch 169
Loss = 3.6266e-02, PNorm = 25.5154, GNorm = 0.9141, lr_0 = 7.5782e-04
Validation prc-auc = 0.398324
Epoch 170
Validation prc-auc = 0.398289
Epoch 171
Validation prc-auc = 0.400014
Epoch 172
Validation prc-auc = 0.402614
Epoch 173
Validation prc-auc = 0.406173
Epoch 174
Loss = 3.1212e-02, PNorm = 25.5771, GNorm = 0.3135, lr_0 = 7.5134e-04
Validation prc-auc = 0.411377
Epoch 175
Validation prc-auc = 0.414523
Epoch 176
Validation prc-auc = 0.422939
Epoch 177
Validation prc-auc = 0.422347
Epoch 178
Validation prc-auc = 0.416022
Epoch 179
Loss = 4.4481e-02, PNorm = 25.6333, GNorm = 0.8025, lr_0 = 7.4492e-04
Validation prc-auc = 0.402468
Epoch 180
Validation prc-auc = 0.390772
Epoch 181
Validation prc-auc = 0.387521
Epoch 182
Validation prc-auc = 0.393437
Epoch 183
Validation prc-auc = 0.388382
Epoch 184
Loss = 4.6781e-02, PNorm = 25.6960, GNorm = 1.3816, lr_0 = 7.3855e-04
Validation prc-auc = 0.382319
Epoch 185
Validation prc-auc = 0.387226
Epoch 186
Validation prc-auc = 0.389884
Epoch 187
Validation prc-auc = 0.392236
Epoch 188
Validation prc-auc = 0.391922
Epoch 189
Loss = 1.9753e-02, PNorm = 25.7648, GNorm = 0.4118, lr_0 = 7.3224e-04
Validation prc-auc = 0.405168
Epoch 190
Validation prc-auc = 0.422221
Epoch 191
Validation prc-auc = 0.428873
Epoch 192
Validation prc-auc = 0.435382
Epoch 193
Validation prc-auc = 0.442313
Epoch 194
Loss = 1.5359e-02, PNorm = 25.8160, GNorm = 0.1981, lr_0 = 7.2598e-04
Validation prc-auc = 0.442214
Epoch 195
Validation prc-auc = 0.443656
Epoch 196
Validation prc-auc = 0.442852
Epoch 197
Validation prc-auc = 0.437633
Epoch 198
Validation prc-auc = 0.426491
Epoch 199
Loss = 1.0208e-02, PNorm = 25.8572, GNorm = 0.0815, lr_0 = 7.1977e-04
Validation prc-auc = 0.415257
Epoch 200
Validation prc-auc = 0.410795
Epoch 201
Validation prc-auc = 0.402171
Epoch 202
Validation prc-auc = 0.397523
Epoch 203
Validation prc-auc = 0.405627
Epoch 204
Loss = 1.6532e-02, PNorm = 25.9125, GNorm = 0.4139, lr_0 = 7.1362e-04
Validation prc-auc = 0.421934
Epoch 205
Validation prc-auc = 0.433222
Epoch 206
Validation prc-auc = 0.450205
Epoch 207
Validation prc-auc = 0.463487
Epoch 208
Validation prc-auc = 0.471433
Epoch 209
Loss = 1.2848e-02, PNorm = 25.9752, GNorm = 0.2619, lr_0 = 7.0752e-04
Validation prc-auc = 0.467712
Epoch 210
Validation prc-auc = 0.450055
Epoch 211
Validation prc-auc = 0.434795
Epoch 212
Validation prc-auc = 0.420965
Epoch 213
Validation prc-auc = 0.406868
Epoch 214
Loss = 2.1558e-02, PNorm = 26.0323, GNorm = 0.7691, lr_0 = 7.0147e-04
Validation prc-auc = 0.407686
Epoch 215
Validation prc-auc = 0.412681
Epoch 216
Validation prc-auc = 0.417528
Epoch 217
Validation prc-auc = 0.423861
Epoch 218
Validation prc-auc = 0.437967
Epoch 219
Loss = 1.0501e-02, PNorm = 26.0828, GNorm = 0.2695, lr_0 = 6.9548e-04
Validation prc-auc = 0.424573
Epoch 220
Validation prc-auc = 0.444258
Epoch 221
Validation prc-auc = 0.455855
Epoch 222
Validation prc-auc = 0.450688
Epoch 223
Validation prc-auc = 0.443875
Epoch 224
Loss = 1.7711e-02, PNorm = 26.1417, GNorm = 0.3035, lr_0 = 6.8953e-04
Validation prc-auc = 0.433709
Epoch 225
Validation prc-auc = 0.408122
Epoch 226
Validation prc-auc = 0.399343
Epoch 227
Validation prc-auc = 0.392459
Epoch 228
Validation prc-auc = 0.396987
Epoch 229
Loss = 3.8467e-02, PNorm = 26.2112, GNorm = 0.6030, lr_0 = 6.8364e-04
Validation prc-auc = 0.407934
Epoch 230
Validation prc-auc = 0.413429
Epoch 231
Validation prc-auc = 0.420913
Epoch 232
Validation prc-auc = 0.407169
Epoch 233
Validation prc-auc = 0.401649
Epoch 234
Loss = 3.3519e-02, PNorm = 26.2818, GNorm = 0.7045, lr_0 = 6.7779e-04
Validation prc-auc = 0.399684
Epoch 235
Validation prc-auc = 0.392514
Epoch 236
Validation prc-auc = 0.368329
Epoch 237
Validation prc-auc = 0.367601
Epoch 238
Validation prc-auc = 0.370846
Epoch 239
Loss = 2.7716e-02, PNorm = 26.3427, GNorm = 0.9425, lr_0 = 6.7200e-04
Validation prc-auc = 0.389761
Epoch 240
Validation prc-auc = 0.389331
Epoch 241
Validation prc-auc = 0.384892
Epoch 242
Validation prc-auc = 0.386852
Epoch 243
Validation prc-auc = 0.381610
Epoch 244
Loss = 1.8446e-02, PNorm = 26.3994, GNorm = 0.3231, lr_0 = 6.6625e-04
Validation prc-auc = 0.381119
Epoch 245
Validation prc-auc = 0.387757
Epoch 246
Validation prc-auc = 0.394236
Epoch 247
Validation prc-auc = 0.400374
Epoch 248
Validation prc-auc = 0.399743
Epoch 249
Loss = 2.0012e-02, PNorm = 26.4492, GNorm = 0.0920, lr_0 = 6.6056e-04
Validation prc-auc = 0.403668
Epoch 250
Validation prc-auc = 0.410923
Epoch 251
Validation prc-auc = 0.414304
Epoch 252
Validation prc-auc = 0.414831
Epoch 253
Validation prc-auc = 0.418906
Epoch 254
Loss = 1.2745e-02, PNorm = 26.4937, GNorm = 0.2332, lr_0 = 6.5491e-04
Validation prc-auc = 0.422404
Epoch 255
Validation prc-auc = 0.425116
Epoch 256
Validation prc-auc = 0.418151
Epoch 257
Validation prc-auc = 0.417998
Epoch 258
Validation prc-auc = 0.412612
Epoch 259
Loss = 5.3991e-03, PNorm = 26.5289, GNorm = 0.0773, lr_0 = 6.4931e-04
Validation prc-auc = 0.405109
Epoch 260
Validation prc-auc = 0.411002
Epoch 261
Validation prc-auc = 0.398854
Epoch 262
Validation prc-auc = 0.387209
Epoch 263
Validation prc-auc = 0.380196
Epoch 264
Loss = 9.9821e-03, PNorm = 26.5617, GNorm = 0.1801, lr_0 = 6.4376e-04
Validation prc-auc = 0.370542
Epoch 265
Validation prc-auc = 0.371982
Epoch 266
Validation prc-auc = 0.378235
Epoch 267
Validation prc-auc = 0.390404
Epoch 268
Validation prc-auc = 0.402509
Epoch 269
Loss = 5.1618e-02, PNorm = 26.6028, GNorm = 1.4021, lr_0 = 6.3826e-04
Validation prc-auc = 0.411375
Epoch 270
Validation prc-auc = 0.419204
Epoch 271
Validation prc-auc = 0.421421
Epoch 272
Validation prc-auc = 0.427224
Epoch 273
Validation prc-auc = 0.426320
Epoch 274
Loss = 9.2220e-03, PNorm = 26.6423, GNorm = 0.2004, lr_0 = 6.3280e-04
Validation prc-auc = 0.424392
Epoch 275
Validation prc-auc = 0.423374
Epoch 276
Validation prc-auc = 0.415320
Epoch 277
Validation prc-auc = 0.415058
Epoch 278
Validation prc-auc = 0.414138
Epoch 279
Loss = 1.8817e-02, PNorm = 26.6776, GNorm = 0.3933, lr_0 = 6.2739e-04
Validation prc-auc = 0.415271
Epoch 280
Validation prc-auc = 0.423345
Epoch 281
Validation prc-auc = 0.429724
Epoch 282
Validation prc-auc = 0.436349
Epoch 283
Validation prc-auc = 0.438209
Epoch 284
Loss = 2.6163e-02, PNorm = 26.7132, GNorm = 0.1128, lr_0 = 6.2203e-04
Validation prc-auc = 0.444882
Epoch 285
Validation prc-auc = 0.447868
Epoch 286
Validation prc-auc = 0.451202
Epoch 287
Validation prc-auc = 0.456007
Epoch 288
Validation prc-auc = 0.461430
Epoch 289
Loss = 2.7543e-02, PNorm = 26.7474, GNorm = 0.5907, lr_0 = 6.1671e-04
Validation prc-auc = 0.453591
Epoch 290
Validation prc-auc = 0.451143
Epoch 291
Validation prc-auc = 0.452548
Epoch 292
Validation prc-auc = 0.446338
Epoch 293
Validation prc-auc = 0.442873
Epoch 294
Loss = 7.4807e-03, PNorm = 26.7815, GNorm = 0.1473, lr_0 = 6.1144e-04
Validation prc-auc = 0.439080
Epoch 295
Validation prc-auc = 0.435675
Epoch 296
Validation prc-auc = 0.432427
Epoch 297
Validation prc-auc = 0.431672
Epoch 298
Validation prc-auc = 0.428195
Epoch 299
Loss = 2.1767e-02, PNorm = 26.8131, GNorm = 0.8584, lr_0 = 6.0621e-04
Validation prc-auc = 0.423429
Model 0 best validation prc-auc = 0.471433 on epoch 208
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.456743
Ensemble test prc-auc = 0.456743
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.567261
	Seed 1 ==> test prc-auc = 0.476103
	Seed 2 ==> test prc-auc = 0.405092
	Seed 3 ==> test prc-auc = 0.486776
	Seed 4 ==> test prc-auc = 0.525590
	Seed 5 ==> test prc-auc = 0.441681
	Seed 6 ==> test prc-auc = 0.414757
	Seed 7 ==> test prc-auc = 0.477518
	Seed 8 ==> test prc-auc = 0.379822
	Seed 9 ==> test prc-auc = 0.456743
Overall test prc-auc = 0.463134 +/- 0.053692
Elapsed time = 0:03:58
